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

• ChemBase编号: 407103
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: n1c(noc1CN(C(=O)C1CN(C(=O)CC1)CC1CCCCC1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C22H29N5O3/c1-26(15-19-24-21(25-30-19)17-8-5-11-23-12-17)22(29)18-9-10-20(28)27(14-18)13-16-6-3-2-4-7-16/h5,8,11-12,16,18H,2-4,6-7,9-10,13-15H2,1H3
• InChIKey: PGVSSPHDTXMXLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[3-(3-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): 2.0242321
• LogD (pH = 7.4): 2.029935
• Log P: 2.0300083
• 摩尔折射率: 123.012 cm^3
• 极化性: 43.426342 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.29
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6