1-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 713789
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2oc(cc2)C)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H23ClN2O3/c1-14-3-9-18(26-14)13-22(2)20(25)16-6-10-19(24)23(12-16)11-15-4-7-17(21)8-5-15/h3-5,7-9,16H,6,10-13H2,1-2H3
• InChIKey: QANCHTGWRKOWJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4204957
• LogD (pH = 7.4): 2.4204957
• Log P: 2.4204957
• 摩尔折射率: 101.0277 cm^3
• 极化性: 38.69889 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.35
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5