1-[1-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase ID: 602164
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(CC1)Cc1ccc(N2CCCC2)cc1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)N1CCCC1)O
• InChI: InChI=1S/C21H31N5O/c1-17(27)14-19-16-26(23-22-19)21-8-12-24(13-9-21)15-18-4-6-20(7-5-18)25-10-2-3-11-25/h4-7,16-17,21,27H,2-3,8-15H2,1H3
• InChIKey: JYAPHKLXZRQOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC Traditional name: 1-[1-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-ol
• Synonyms: 1-(1-{1-[4-(1-pyrrolidinyl)benzyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8434138
• LogD (pH = 7.4): 0.8599703
• Log P: 2.2530606
• Molar Refractivity: 120.7636 cm^3
• Polarizability: 41.459568 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.07
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6