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

• ChemBase编号: 847995
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(CC(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)nonc1C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C20H27ClN4O2/c1-15-19(23-27-22-15)12-20(26)24(2)13-17-4-3-10-25(14-17)11-9-16-5-7-18(21)8-6-16/h5-8,17H,3-4,9-14H2,1-2H3
• InChIKey: NLZMZYODLBSGJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74646693
• LogD (pH = 7.4): 0.7950696
• Log P: 2.503612
• 摩尔折射率: 107.914 cm^3
• 极化性: 40.8662 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.03
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7