N-(3-hydroxy-2,2-dimethylpropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 323805
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC(CO)(C)C)CC1
• Canonical SMILES: OCC(CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)(C)C
• InChI: InChI=1S/C24H39N3O2/c1-19-6-4-5-7-21(19)16-26-12-10-22(11-13-26)27-14-8-20(9-15-27)23(29)25-17-24(2,3)18-28/h4-7,20,22,28H,8-18H2,1-3H3,(H,25,29)
• InChIKey: GHZGVJOPEREGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.037282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0275323
• LogD (pH = 7.4): -0.5424158
• Log P: 2.286247
• 摩尔折射率: 120.1108 cm^3
• 极化性: 46.82998 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.45
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7