1-(3-chlorophenyl)-4-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 467242
• 分子式: C24H36ClN5
• 平均质量: 430.02914
• 单一同位素质量: 429.26592386
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C24H36ClN5/c1-18(2)30-20(4)24(19(3)26-30)17-27-10-6-9-23(16-27)29-13-11-28(12-14-29)22-8-5-7-21(25)15-22/h5,7-8,15,18,23H,6,9-14,16-17H2,1-4H3
• InChIKey: IZWRIANJILIWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(3-chlorophenyl)-4-{1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0220212
• LogD (pH = 7.4): 2.7778826
• Log P: 4.2733107
• 摩尔折射率: 138.9964 cm^3
• 极化性: 48.711437 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.8
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4