N-benzyl-1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 817917
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C23H35N3O2/c1-18(2)15-22(27)25-13-10-21(11-14-25)26-12-6-9-20(17-26)23(28)24-16-19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3,(H,24,28)
• InChIKey: ACZWFTBTACYTTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.06
• LOG S: -3.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): -1.1466606
• LogD (pH = 7.4): 0.11385419
• Log P: 2.2462182
• 摩尔折射率: 113.0463 cm^3
• 极化性: 44.120583 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.617259
• 质子受体: 3
• 质子供体: 1