1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-phenylpiperazine

• ChemBase编号: 563709
• 分子式: C21H30ClN5
• 平均质量: 387.9494
• 单一同位素质量: 387.21897367
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)N1CCN(CC1)c1ccccc1)Cl)C
• InChI: InChI=1S/C21H30ClN5/c1-17-20(21(22)24(2)23-17)16-25-10-6-9-19(15-25)27-13-11-26(12-14-27)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-16H2,1-2H3
• InChIKey: VJNRKQNUXACLNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13019185
• LogD (pH = 7.4): 1.9211618
• Log P: 3.015377
• 摩尔折射率: 124.6804 cm^3
• 极化性: 43.30463 Å^3
• 极化表面积: 27.54 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: 0
• Log P: 3.17
• LOG S: -3.38
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4