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

• ChemBase编号: 604158
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: c1(c(n(nc1)C)C)CN1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H30FN5/c1-17-18(14-23-24(17)2)15-25-9-3-4-21(16-25)27-12-10-26(11-13-27)20-7-5-19(22)6-8-20/h5-8,14,21H,3-4,9-13,15-16H2,1-2H3
• InChIKey: PGPQZIUPIYKXPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.29189342
• LogD (pH = 7.4): 1.4722813
• Log P: 2.9072146
• 摩尔折射率: 120.6491 cm^3
• 极化性: 41.05182 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
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.56
• LOG S: -3.16
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4