N-cyclopropyl-1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 393787
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c26-20(22-16-5-6-16)15-2-1-9-25(13-15)17-7-10-24(11-8-17)21(27)18-12-19(28-23-18)14-3-4-14/h12,14-17H,1-11,13H2,(H,22,26)
• InChIKey: SWKNJCUVLGAVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-cyclopropylisoxazol-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.477469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5502496
• LogD (pH = 7.4): -1.1373935
• Log P: 0.78308684
• 摩尔折射率: 105.952 cm^3
• 极化性: 40.245644 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: -0.42
• LOG S: -2.97
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5