N-(2-methoxyethyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 500375
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)nonc1C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C18H29N5O4/c1-13-16(21-27-20-13)18(25)22-9-5-15(6-10-22)23-8-3-4-14(12-23)17(24)19-7-11-26-2/h14-15H,3-12H2,1-2H3,(H,19,24)
• InChIKey: VKFGWILGGTXQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.446308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.336448
• LogD (pH = 7.4): -2.9358494
• Log P: -0.9971138
• 摩尔折射率: 100.9613 cm^3
• 极化性: 37.911797 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.35
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6