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

• ChemBase编号: 851996
• 分子式: C22H32ClN5
• 平均质量: 401.97598
• 单一同位素质量: 401.23462373
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C22H32ClN5/c1-17-7-4-5-9-21(17)28-13-11-27(12-14-28)19-8-6-10-26(15-19)16-20-18(2)24-25(3)22(20)23/h4-5,7,9,19H,6,8,10-16H2,1-3H3
• InChIKey: ZKMSEOFNJJXNBW-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-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66977453
• LogD (pH = 7.4): 2.465678
• Log P: 3.5287983
• 摩尔折射率: 129.7216 cm^3
• 极化性: 45.06946 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: 3.53
• LOG S: -4.03
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4