N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}propanamide

• ChemBase编号: 677731
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(CC1)CN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C)C)C
• InChI: InChI=1S/C24H36N4O2/c1-18(2)16-28-12-10-20(11-13-28)17-27(4)24(29)9-8-22-25-26-23(30-22)15-21-7-5-6-19(3)14-21/h5-7,14,18,20H,8-13,15-17H2,1-4H3
• InChIKey: CKTPHJJYFLESMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}propanamide
• 别名: N-[(1-isobutyl-4-piperidinyl)methyl]-N-methyl-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6945395
• LogD (pH = 7.4): 0.35796645
• Log P: 2.7455585
• 摩尔折射率: 122.1503 cm^3
• 极化性: 46.339783 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -4.4
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8