N-(2-hydroxybutyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 412495
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC(O)CC)CC1
• Canonical SMILES: CCC(CNC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)O
• InChI: InChI=1S/C24H39N3O2/c1-2-23(28)19-25-24(29)21-10-17-27(18-11-21)22-12-15-26(16-13-22)14-6-9-20-7-4-3-5-8-20/h3-5,7-8,21-23,28H,2,6,9-19H2,1H3,(H,25,29)
• InChIKey: RQYCPCUKSQOWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxybutyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(2-hydroxybutyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-hydroxybutyl)-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.846221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0771618
• LogD (pH = 7.4): -0.55957973
• Log P: 2.4135182
• 摩尔折射率: 119.7437 cm^3
• 极化性: 46.83361 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.26
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8