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

• ChemBase编号: 549900
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)Cc2nonc2C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C21H25ClN4O3/c1-14-18(25-29-24-14)11-19(27)26-10-2-3-15(13-26)12-23-20(28)21(8-9-21)16-4-6-17(22)7-5-16/h4-7,15H,2-3,8-13H2,1H3,(H,23,28)
• InChIKey: ZDHSGYYZHYYRIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9633104
• LogD (pH = 7.4): 1.9633104
• Log P: 1.9633105
• 摩尔折射率: 109.9161 cm^3
• 极化性: 41.788662 Å^3
• 极化表面积: 88.33 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: 3.0
• LOG S: -4.67
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6