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

• ChemBase编号: 529174
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(oc(n1)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1nnc(o1)C(C)C)NC1CC1
• InChI: InChI=1S/C20H33N5O2/c1-14(2)20-23-22-18(27-20)13-24-10-7-17(8-11-24)25-9-3-4-15(12-25)19(26)21-16-5-6-16/h14-17H,3-13H2,1-2H3,(H,21,26)
• InChIKey: PTAYMGXWKFAMIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.141471
• LogD (pH = 7.4): -1.9689248
• Log P: 0.47395784
• 摩尔折射率: 106.1045 cm^3
• 极化性: 40.592735 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