1-[(4-chlorophenyl)methyl]-N-(3-hydroxy-3-methylbutyl)-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 615597
• 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(CCC(O)(C)C)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C19H27ClN2O3/c1-19(2,25)10-11-21(3)18(24)15-6-9-17(23)22(13-15)12-14-4-7-16(20)8-5-14/h4-5,7-8,15,25H,6,9-13H2,1-3H3
• InChIKey: MDRMJCQTSBMMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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: 6
• 里宾斯基五规则: true
• Acid pKa: 15.354323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5032238
• LogD (pH = 7.4): 1.5032241
• Log P: 1.5032241
• 摩尔折射率: 99.0892 cm^3

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.11