1-cyclopentanecarbonyl-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 595372
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCC(c2ccc(cc2)C)N(C)C)CC1
• Canonical SMILES: CN(C(c1ccc(cc1)C)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C23H35N3O2/c1-17-8-10-18(11-9-17)21(25(2)3)16-24-22(27)19-12-14-26(15-13-19)23(28)20-6-4-5-7-20/h8-11,19-21H,4-7,12-16H2,1-3H3,(H,24,27)
• InChIKey: BQWCYTGESURNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.978203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16315423
• LogD (pH = 7.4): 1.9341809
• Log P: 2.8921475
• 摩尔折射率: 113.3044 cm^3
• 极化性: 44.041912 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6