4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 694119
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)nonc1C
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1nonc1C)Cc1cccnc1
• InChI: InChI=1S/C24H29N5O2/c1-18-6-3-4-8-22(18)17-28-12-9-20(10-13-28)15-29(16-21-7-5-11-25-14-21)24(30)23-19(2)26-31-27-23/h3-8,11,14,20H,9-10,12-13,15-17H2,1-2H3
• InChIKey: ORZPJSVCCVSJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-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): -0.7553106
• LogD (pH = 7.4): 0.8001961
• Log P: 2.609406
• 摩尔折射率: 121.8985 cm^3
• 极化性: 45.628693 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -2.73
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7