[1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]methanol

• ChemBase编号: 636115
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O3/c28-18-19-4-3-13-27(16-19)24(29)20-6-8-22(9-7-20)30-23-10-14-26(15-11-23)17-21-5-1-2-12-25-21/h1-2,5-9,12,19,23,28H,3-4,10-11,13-18H2
• InChIKey: SDKABUHLJNBFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]methanol
• 别名: [1-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11286488
• LogD (pH = 7.4): 1.351887
• Log P: 1.5488627
• 摩尔折射率: 117.2211 cm^3
• 极化性: 45.314762 Å^3
• 极化表面积: 65.9 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: 0.9
• LOG S: -3.7
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6