N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 684897
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)Cl)OC)C)CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(Cc1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C18H25ClN2O4/c1-20(11-14-10-15(19)5-6-16(14)25-3)18(23)13-4-7-17(22)21(12-13)8-9-24-2/h5-6,10,13H,4,7-9,11-12H2,1-3H3
• InChIKey: WCTALAROQYKJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-1-(2-methoxyethyl)-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): 1.2315677
• LogD (pH = 7.4): 1.231568
• Log P: 1.231568
• 摩尔折射率: 96.3812 cm^3
• 极化性: 37.39697 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7