1-(4-chlorophenyl)-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 791543
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2nc(no2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C20H25ClN4O2/c1-14-23-18(27-24-14)13-25-10-2-3-15(12-25)11-22-19(26)20(8-9-20)16-4-6-17(21)7-5-16/h4-7,15H,2-3,8-13H2,1H3,(H,22,26)
• InChIKey: CPSDNQNBTOUDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.488467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5761428
• LogD (pH = 7.4): 2.8899617
• Log P: 3.0157053
• 摩尔折射率: 105.513 cm^3
• 极化性: 40.216248 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.79
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6