N-benzyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 532051
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H29N3O/c1-21-12-9-18(10-13-21)22-11-5-8-17(15-22)19(23)20-14-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3,(H,20,23)
• InChIKey: UBJPOCTVBOYBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-benzyl-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.933349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5409431
• LogD (pH = 7.4): -1.3860973
• Log P: 1.5872003
• 摩尔折射率: 94.9986 cm^3
• 极化性: 37.085262 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.9
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4