6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 315618
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCCN2C(=O)CCCC2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCN1CCCCC1=O
• InChI: InChI=1S/C21H29N3O3/c25-19-8-4-5-13-23(19)15-12-22-21(27)18-9-10-20(26)24(16-18)14-11-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,22,27)
• InChIKey: CGSMNGVUGMOCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-[2-(2-oxo-1-piperidinyl)ethyl]-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 40.12716 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.70336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8142655
• LogD (pH = 7.4): 0.81426567
• Log P: 0.81426567
• 摩尔折射率: 103.7146 cm^3

Provided by Chembridge

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.39