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

• ChemBase编号: 670188
• 分子式: C21H29ClFN5
• 平均质量: 405.9398632
• 单一同位素质量: 405.20955185
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H29ClFN5/c1-16-18(21(22)25(2)24-16)15-26-9-5-6-17(14-26)27-10-12-28(13-11-27)20-8-4-3-7-19(20)23/h3-4,7-8,17H,5-6,9-15H2,1-2H3
• InChIKey: NTTQUKNFSBJQNG-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-fluorophenyl)piperazine
• IUPAC传统名: 1-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• 别名: 1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59009373
• LogD (pH = 7.4): 2.3843985
• Log P: 3.158079
• 摩尔折射率: 124.8968 cm^3
• 极化性: 42.97039 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: 3.49
• LOG S: -3.95
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4