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

• ChemBase编号: 359763
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(c1c(OC2CCN(Cc3ncccc3)CC2)cccc1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O3/c28-18-19-8-15-27(16-9-19)24(29)22-6-1-2-7-23(22)30-21-10-13-26(14-11-21)17-20-5-3-4-12-25-20/h1-7,12,19,21,28H,8-11,13-18H2
• InChIKey: HIRWOQMEZLXKTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10099005
• LogD (pH = 7.4): 1.3297317
• Log P: 1.507306
• 摩尔折射率: 117.3199 cm^3
• 极化性: 45.317482 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: -3.87
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6