N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 740849
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: C(=O)(N1CC(CO)(CCC1)CCOC)NCc1ccc(Cl)cc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-23-10-8-17(13-21)7-2-9-20(12-17)16(22)19-11-14-3-5-15(18)6-4-14/h3-6,21H,2,7-13H2,1H3,(H,19,22)
• InChIKey: NTCRUWVNZDOFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
• 别名: N-(4-chlorobenzyl)-3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.400035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.599297
• LogD (pH = 7.4): 1.5992973
• Log P: 1.5992973
• 摩尔折射率: 91.3174 cm^3
• 极化性: 35.40227 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6