N-cyclopropyl-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 607722
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)n[nH]cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cc[nH]n1)NC1CC1
• InChI: InChI=1S/C18H27N5O2/c24-17(20-14-3-4-14)13-2-1-9-23(12-13)15-6-10-22(11-7-15)18(25)16-5-8-19-21-16/h5,8,13-15H,1-4,6-7,9-12H2,(H,19,21)(H,20,24)
• InChIKey: SORPUINUPQWKQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.368351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2479172
• LogD (pH = 7.4): -1.8649721
• Log P: -0.15990292
• 摩尔折射率: 95.8543 cm^3
• 极化性: 36.338783 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.81
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4