1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 455561
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H30N6O2/c1-13-18-16(20-19-13)3-4-17(25)23-10-14(15(11-23)12-24)9-22-7-5-21(2)6-8-22/h14-15,24H,3-12H2,1-2H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: KBHQKOOWWNNCRE-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.225165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.157213
• LogD (pH = 7.4): -2.3852425
• Log P: -1.5867014
• Molar Refractivity: 98.4144 cm^3
• Polarizability: 37.247337 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.37
• LOG S: -1.04
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 6