1-(1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 683968
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C2CCN(CC2)Cc2ccc(OCc3ncccc3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C23H31N3O2/c27-22-5-3-13-26(17-22)21-10-14-25(15-11-21)16-19-6-8-23(9-7-19)28-18-20-4-1-2-12-24-20/h1-2,4,6-9,12,21-22,27H,3,5,10-11,13-18H2
• InChIKey: WZEAGMDLUGZTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-[4-(2-pyridinylmethoxy)benzyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8860445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5810335
• LogD (pH = 7.4): -0.4008417
• Log P: 2.1475124
• 摩尔折射率: 111.952 cm^3
• 极化性: 44.017456 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.36
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6