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

• ChemBase编号: 315197
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1nc(oc1CNC(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1nnc(o1)C
• InChI: InChI=1S/C19H29N5O3/c1-13-21-22-17(27-13)11-20-18(25)15-3-2-8-24(12-15)16-6-9-23(10-7-16)19(26)14-4-5-14/h14-16H,2-12H2,1H3,(H,20,25)
• InChIKey: GEKCIILZLLNSHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.622513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5751567
• LogD (pH = 7.4): -3.1904137
• Log P: -1.2284383
• 摩尔折射率: 101.3623 cm^3
• 极化性: 38.485172 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.95
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5