1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperidin-4-ol

• ChemBase编号: 773693
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(N1CCC(CC1)O)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H37N3O2/c1-19-4-2-3-5-21(19)18-25-12-8-22(9-13-25)26-14-6-20(7-15-26)24(29)27-16-10-23(28)11-17-27/h2-5,20,22-23,28H,6-18H2,1H3
• InChIKey: MJBICXQCTSYOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperidin-4-ol
• 别名: 1-{[1'-(2-methylbenzyl)-1,4'-bipiperidin-4-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.17759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8118606
• LogD (pH = 7.4): -1.280005
• Log P: 1.4864498
• 摩尔折射率: 118.8148 cm^3
• 极化性: 46.097248 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.29
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4