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

• ChemBase编号: 322013
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(CC(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)nonc1C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C21H30N4O3/c1-16-19(23-28-22-16)14-21(26)24(2)15-17-8-11-25(12-9-17)13-10-18-6-4-5-7-20(18)27-3/h4-7,17H,8-15H2,1-3H3
• InChIKey: ACGMSNHEPSVKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4114484
• LogD (pH = 7.4): 0.2496118
• Log P: 1.7003393
• 摩尔折射率: 109.6712 cm^3
• 极化性: 41.512417 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.18
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7