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

• ChemBase ID: 492263
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H29N5O3/c1-13-18-16(20-19-13)2-3-17(24)22-10-14(8-15(11-22)12-23)9-21-4-6-25-7-5-21/h14-15,23H,2-12H2,1H3,(H,18,19,20)/t14-,15+/m1/s1
• InChIKey: SBXKXTBNJUOKDN-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.137278
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.711445
• LogD (pH = 7.4): -1.1843148
• Log P: -1.0382692
• Molar Refractivity: 96.0398 cm^3
• Polarizability: 36.43886 Å^3
• Polar Surface Area: 94.58 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: -1.7
• LOG S: -1.62
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 6