N-[2-(2,5-dimethylphenyl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 391822
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(ccc(c2)C)C)C1)CCc1ncccc1
• Canonical SMILES: Cc1ccc(c(c1)CCNC(=O)C1CCC(=O)N(C1)CCc1ccccn1)C
• InChI: InChI=1S/C23H29N3O2/c1-17-6-7-18(2)19(15-17)10-13-25-23(28)20-8-9-22(27)26(16-20)14-11-21-5-3-4-12-24-21/h3-7,12,15,20H,8-11,13-14,16H2,1-2H3,(H,25,28)
• InChIKey: SMACKIBMXFEKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenyl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylphenyl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(2,5-dimethylphenyl)ethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.667222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7053103
• LogD (pH = 7.4): 2.7486987
• Log P: 2.7492833
• 摩尔折射率: 110.6433 cm^3
• 极化性: 42.654713 Å^3
• 极化表面积: 62.3 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: 2.36
• LOG S: -2.68
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7