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

• ChemBase编号: 580706
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: c1(nnc(o1)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nnc(o1)C
• InChI: InChI=1S/C18H31N5O3/c1-14-20-21-17(26-14)13-22-9-5-16(6-10-22)23-8-3-4-15(12-23)18(24)19-7-11-25-2/h15-16H,3-13H2,1-2H3,(H,19,24)
• InChIKey: JNPNGBVQMIAAOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.680913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9338074
• LogD (pH = 7.4): -3.8023658
• Log P: -1.2821044
• 摩尔折射率: 100.7354 cm^3
• 极化性: 38.357735 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 0.03
• LOG S: -3.2
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7