1-(4-chlorophenyl)-N-{[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 479055
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)c2c(cco2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)c1occc1C
• InChI: InChI=1S/C22H25ClN2O3/c1-15-8-12-28-19(15)20(26)25-11-2-3-16(14-25)13-24-21(27)22(9-10-22)17-4-6-18(23)7-5-17/h4-8,12,16H,2-3,9-11,13-14H2,1H3,(H,24,27)
• InChIKey: KRQOHKVSRQTQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(3-methyl-2-furoyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.4507473
• Log P: 3.4507473
• 摩尔折射率: 108.7067 cm^3
• 极化性: 41.445972 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.540835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4507473

Provided by Chembridge

• Log P: 2.52
• LOG S: -5.97
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1