1-[(4-chlorophenyl)methyl]-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 525053
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: N1(C(=O)CCC(C(=O)N(CCC2(O)CCCC2)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C21H29ClN2O3/c1-23(13-12-21(27)10-2-3-11-21)20(26)17-6-9-19(25)24(15-17)14-16-4-7-18(22)8-5-16/h4-5,7-8,17,27H,2-3,6,9-15H2,1H3
• InChIKey: RXEHMTABDMIZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.740874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0845428
• LogD (pH = 7.4): 2.084543
• Log P: 2.084543
• 摩尔折射率: 106.335 cm^3
• 极化性: 41.410633 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: 2.02
• LOG S: -3.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6