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

• ChemBase编号: 553495
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: n1c(onc1CNC(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C21H33N5O3/c1-14(2)20-23-18(24-29-20)12-22-19(27)16-4-3-9-26(13-16)17-7-10-25(11-8-17)21(28)15-5-6-15/h14-17H,3-13H2,1-2H3,(H,22,27)
• InChIKey: HYARZGWTNUTCQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.893422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.141125
• LogD (pH = 7.4): -0.66816735
• Log P: 1.2996868
• 摩尔折射率: 110.4379 cm^3
• 极化性: 42.150032 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 0.53
• LOG S: -2.59
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6