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

• ChemBase编号: 620000
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1onc(c1)C(C)C)NC1CC1
• InChI: InChI=1S/C21H32N4O3/c1-14(2)18-12-19(28-23-18)21(27)24-10-7-17(8-11-24)25-9-3-4-15(13-25)20(26)22-16-5-6-16/h12,14-17H,3-11,13H2,1-2H3,(H,22,26)
• InChIKey: URRUWZUOJMJNBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.448752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2568448
• LogD (pH = 7.4): -0.8290172
• Log P: 1.0687993
• 摩尔折射率: 107.6513 cm^3
• 极化性: 40.962128 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: -0.33
• LOG S: -3.06
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5