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

• ChemBase编号: 449905
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(noc1CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)C(C)C)NC1CC1
• InChI: InChI=1S/C20H33N5O2/c1-14(2)19-22-18(27-23-19)13-24-10-7-17(8-11-24)25-9-3-4-15(12-25)20(26)21-16-5-6-16/h14-17H,3-13H2,1-2H3,(H,21,26)
• InChIKey: KORVYYBXBDLVSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.634608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0131211
• LogD (pH = 7.4): -0.7264385
• Log P: 1.7071967
• 摩尔折射率: 105.9787 cm^3
• 极化性: 40.592552 Å^3
• 极化表面积: 74.5 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: 1.13
• LOG S: -2.9
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6