1-(3-chlorophenyl)-4-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 345121
• 分子式: C22H28ClN5O
• 平均质量: 413.94362
• 单一同位素质量: 413.19823822
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H28ClN5O/c23-17-3-1-4-18(13-17)26-9-11-27(12-10-26)19-5-2-8-28(15-19)22(29)21-14-20(24-25-21)16-6-7-16/h1,3-4,13-14,16,19H,2,5-12,15H2,(H,24,25)
• InChIKey: HJRJULDBFHHGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-4-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 9.688451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3218944
• LogD (pH = 7.4): 2.9214203
• Log P: 3.2330832
• 摩尔折射率: 117.0691 cm^3
• 极化性: 43.94414 Å^3
• 极化表面积: 55.47 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.64
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4