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

• ChemBase编号: 549170
• 分子式: C21H28ClN5O
• 平均质量: 401.93292
• 单一同位素质量: 401.19823822
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C21H28ClN5O/c1-16-13-20(23-24(16)2)21(28)27-8-4-7-19(15-27)26-11-9-25(10-12-26)18-6-3-5-17(22)14-18/h3,5-6,13-14,19H,4,7-12,15H2,1-2H3
• InChIKey: PTDFIGQXVKTLBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2672276
• LogD (pH = 7.4): 2.8357089
• Log P: 3.1110034
• 摩尔折射率: 125.1946 cm^3
• 极化性: 42.75442 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.72
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3