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

• ChemBase编号: 654344
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(nnc(o1)C)CN(C(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H31N5O3/c1-14-21-22-18(28-14)13-23(2)19(26)16-4-3-9-25(12-16)17-7-10-24(11-8-17)20(27)15-5-6-15/h15-17H,3-13H2,1-2H3
• InChIKey: MDCJJMLVMUKLPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.3630195
• LogD (pH = 7.4): -3.0049162
• Log P: -1.0047622
• 摩尔折射率: 106.259 cm^3
• 极化性: 40.31729 Å^3
• 极化表面积: 82.78 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: 0
• Log P: -0.04
• LOG S: -3.31
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5