N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 487132
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)nonc1C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1nonc1C)CC(C)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)13-26(22(27)21-17(3)23-29-24-21)14-18-9-11-25(12-10-18)15-19-7-5-6-8-20(19)28-4/h5-8,16,18H,9-15H2,1-4H3
• InChIKey: OSUWYVOVUWPXKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.117888294
• LogD (pH = 7.4): 1.6468626
• Log P: 2.6758158
• 摩尔折射率: 114.609 cm^3
• 极化性: 43.222515 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: 3.71
• LOG S: -2.22
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6