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

• ChemBase编号: 516861
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(C(=O)N(Cc2ccc(cc2)CC)C)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)C
• InChI: InChI=1S/C23H33N3O3/c1-3-18-7-9-19(10-8-18)16-24(2)23(29)20-11-12-22(28)26(17-20)15-5-14-25-13-4-6-21(25)27/h7-10,20H,3-6,11-17H2,1-2H3
• InChIKey: ZHLNXTVKWKXCII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3226614
• LogD (pH = 7.4): 1.3226616
• Log P: 1.3226616
• 摩尔折射率: 113.7629 cm^3
• 极化性: 43.72598 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.07
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7