1-[(4-chlorophenyl)methyl]-N-ethyl-N-(4-hydroxybutyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 641664
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CCC(C(=O)N(CC)CCCCO)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: OCCCCN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C19H27ClN2O3/c1-2-21(11-3-4-12-23)19(25)16-7-10-18(24)22(14-16)13-15-5-8-17(20)9-6-15/h5-6,8-9,16,23H,2-4,7,10-14H2,1H3
• InChIKey: MUXCURKMBQMCMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6802424
• LogD (pH = 7.4): 1.680243
• Log P: 1.680243
• 摩尔折射率: 99.4254 cm^3
• 极化性: 38.45913 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.59
• LOG S: -3.23
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8