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

• ChemBase编号: 532286
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(noc1CN(C(=O)C1CCN(CC1)CCOC)C)c1cnccc1
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H25N5O3/c1-22(18(24)14-5-8-23(9-6-14)10-11-25-2)13-16-20-17(21-26-16)15-4-3-7-19-12-15/h3-4,7,12,14H,5-6,8-11,13H2,1-2H3
• InChIKey: MVWSSMUSPGAMFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4379935
• LogD (pH = 7.4): -0.6847858
• Log P: 0.63177204
• 摩尔折射率: 108.839 cm^3
• 极化性: 37.7982 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.44
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7