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

• ChemBase编号: 313491
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: c1(CC(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)nonc1C
• Canonical SMILES: COCCN(C(=O)Cc1nonc1C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H32N4O4/c1-17-20(24-30-23-17)14-22(27)26(12-13-28-2)15-18-8-10-25(11-9-18)16-19-6-4-5-7-21(19)29-3/h4-7,18H,8-16H2,1-3H3
• InChIKey: HJYMEROTQPYDGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4290017
• LogD (pH = 7.4): 0.33574927
• Log P: 1.3647026
• 摩尔折射率: 115.9597 cm^3
• 极化性: 44.132957 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.42
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8