N-methyl-6-oxo-1-(3-phenylpropyl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 354968
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n1c(noc1CN(C(=O)C1CN(C(=O)CC1)CCCc1ccccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)CCCc1ccccc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C24H27N5O3/c1-28(17-21-26-23(27-32-21)19-11-13-25-14-12-19)24(31)20-9-10-22(30)29(16-20)15-5-8-18-6-3-2-4-7-18/h2-4,6-7,11-14,20H,5,8-10,15-17H2,1H3
• InChIKey: CHBLDAAMDQWDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4356618
• LogD (pH = 7.4): 2.4362042
• Log P: 2.436211
• 摩尔折射率: 131.2356 cm^3
• 极化性: 46.36534 Å^3
• 极化表面积: 92.43 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: 1.42
• LOG S: -3.02
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 8