1-[(4-chlorophenyl)methyl]-N-[1-(methoxymethyl)cyclopentyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 327634
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1(C(=O)CCC(C(=O)NC2(COC)CCCC2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O3/c1-26-14-20(10-2-3-11-20)22-19(25)16-6-9-18(24)23(13-16)12-15-4-7-17(21)8-5-15/h4-5,7-8,16H,2-3,6,9-14H2,1H3,(H,22,25)
• InChIKey: AJKNMDQEDKNYNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.435502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4440331
• LogD (pH = 7.4): 2.4440334
• Log P: 2.4440336
• 摩尔折射率: 101.3241 cm^3
• 极化性: 39.645485 Å^3
• 极化表面积: 58.64 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: 2.0
• LOG S: -3.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6