1-[(4-chlorophenyl)methyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 725184
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)CCC(C(=O)N(CC2(CC2)CO)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: OCC1(CC1)CN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H25ClN2O3/c1-21(12-19(13-23)8-9-19)18(25)15-4-7-17(24)22(11-15)10-14-2-5-16(20)6-3-14/h2-3,5-6,15,23H,4,7-13H2,1H3
• InChIKey: HDJOMAAWPSMOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.070476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3140204
• LogD (pH = 7.4): 1.3140217
• Log P: 1.3140217
• 摩尔折射率: 96.9893 cm^3
• 极化性: 37.73954 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6