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

• ChemBase ID: 858378
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H29N5O2/c1-13-18-16(20-19-13)5-6-17(24)22-10-14(15(11-22)12-23)9-21-7-3-2-4-8-21/h14-15,23H,2-12H2,1H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: LMCNIJPYQBYZBB-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)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-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: [(3R*,4R*)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.916443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.686789
• LogD (pH = 7.4): -2.1898994
• Log P: -0.9846688
• Molar Refractivity: 94.5063 cm^3
• Polarizability: 35.71809 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.58
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 6