1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperidin-3-ol

• ChemBase编号: 861282
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4c(C)cccc4)CC3)CC2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H37N3O2/c1-19-5-2-3-6-21(19)17-25-13-10-22(11-14-25)26-15-8-20(9-16-26)24(29)27-12-4-7-23(28)18-27/h2-3,5-6,20,22-23,28H,4,7-18H2,1H3
• InChIKey: YRFSGOZUBHWLPQ-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-3-ol
• IUPAC传统名: 1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperidin-3-ol
• 别名: 1-{[1'-(2-methylbenzyl)-1,4'-bipiperidin-4-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.867489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3544576
• LogD (pH = 7.4): -0.822602
• Log P: 1.9438528
• 摩尔折射率: 118.594 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: 1.36
• LOG S: -2.27
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4