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

• ChemBase编号: 325541
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3noc(c3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1noc(c1)C
• InChI: InChI=1S/C20H30N4O3/c1-14-11-17(22-27-14)12-21-19(25)16-3-2-8-24(13-16)18-6-9-23(10-7-18)20(26)15-4-5-15/h11,15-16,18H,2-10,12-13H2,1H3,(H,21,25)
• InChIKey: RYYVFIDOKAFHMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.734805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.124493
• LogD (pH = 7.4): -1.7804976
• Log P: 0.23946944
• 摩尔折射率: 102.7385 cm^3
• 极化性: 39.329155 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5