1-[2-(dimethylamino)ethyl]-N-[2-(4-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 437248
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(cc2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCc1ccc(cc1)C)C
• InChI: InChI=1S/C19H29N3O2/c1-15-4-6-16(7-5-15)10-11-20-19(24)17-8-9-18(23)22(14-17)13-12-21(2)3/h4-7,17H,8-14H2,1-3H3,(H,20,24)
• InChIKey: GEVQSORKWZBICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[2-(4-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[2-(4-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[2-(4-methylphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.016134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4254546
• LogD (pH = 7.4): 0.32985935
• Log P: 1.429221
• 摩尔折射率: 96.9883 cm^3
• 极化性: 37.40442 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6