N,N-dimethyl-4-[3-(phenylamino)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 590611
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CCC(C(=O)N2CC(Nc3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)20(26)23-13-10-16(11-14-23)19(25)24-12-6-9-18(15-24)21-17-7-4-3-5-8-17/h3-5,7-8,16,18,21H,6,9-15H2,1-2H3
• InChIKey: LFHOMBKLRBJKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(phenylamino)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[3-(phenylamino)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 4-[(3-anilino-1-piperidinyl)carbonyl]-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95385635
• LogD (pH = 7.4): 0.9840551
• Log P: 0.9844541
• 摩尔折射率: 104.2209 cm^3
• 极化性: 39.349483 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.0
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3