1-[1-(3-acetyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 825588
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(=O)C)NC1CC1
• InChI: InChI=1S/C20H29N5O3/c1-13(26)17-11-18(23-22-17)20(28)24-9-6-16(7-10-24)25-8-2-3-14(12-25)19(27)21-15-4-5-15/h11,14-16H,2-10,12H2,1H3,(H,21,27)(H,22,23)
• InChIKey: IMQQKYYTCWMPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-acetyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-acetyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-[(3-acetyl-1H-pyrazol-5-yl)carbonyl]-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.6848702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4477968
• LogD (pH = 7.4): -1.9000901
• Log P: -1.6281207
• 摩尔折射率: 106.1346 cm^3
• 极化性: 40.103382 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -1.91
• LOG S: -1.7
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5