6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(1-phenylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 405478
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(C(=O)CCC(C(=O)NC2CCN(CC2)c2ccccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H34N4O3/c29-22-8-4-13-27(22)14-5-15-28-18-19(9-10-23(28)30)24(31)25-20-11-16-26(17-12-20)21-6-2-1-3-7-21/h1-3,6-7,19-20H,4-5,8-18H2,(H,25,31)
• InChIKey: JMYGHYYNBSABNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(1-phenylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(1-phenylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: 6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-(1-phenyl-4-piperidinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5744505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12247725
• LogD (pH = 7.4): 0.33102044
• Log P: 0.33444875
• 摩尔折射率: 120.561 cm^3
• 极化性: 46.067772 Å^3
• 极化表面积: 72.96 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: 1.01
• LOG S: -3.06
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7