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

• ChemBase编号: 444242
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(nnc(o1)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)C1CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C20H33N5O3/c1-27-12-8-21-19(26)16-3-2-9-25(13-16)17-6-10-24(11-7-17)14-18-22-23-20(28-18)15-4-5-15/h15-17H,2-14H2,1H3,(H,21,26)
• InChIKey: VYXCJXCZHMODBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.677328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1218677
• LogD (pH = 7.4): -3.0190997
• Log P: -0.50230813
• 摩尔折射率: 108.1346 cm^3
• 极化性: 41.30708 Å^3
• 极化表面积: 83.73 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: 7
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.37
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 8