N-[2-(1H-imidazol-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 792927
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCC(C(=O)N(CCn2cncc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C20H26N4O3/c1-22(11-12-23-10-9-21-15-23)20(26)17-7-8-19(25)24(14-17)13-16-5-3-4-6-18(16)27-2/h3-6,9-10,15,17H,7-8,11-14H2,1-2H3
• InChIKey: BEXSSZHZJMZIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-1-(2-methoxybenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.049710605
• LogD (pH = 7.4): 0.5140482
• Log P: 0.58142567
• 摩尔折射率: 102.4734 cm^3
• 极化性: 39.368763 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.72
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6