1-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 530216
• 分子式: C27H35N5
• 平均质量: 429.6003
• 单一同位素质量: 429.28924615
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C27H35N5/c1-22-9-6-7-13-26(22)32-17-15-31(16-18-32)25-12-8-14-30(21-25)20-24-19-29(2)28-27(24)23-10-4-3-5-11-23/h3-7,9-11,13,19,25H,8,12,14-18,20-21H2,1-2H3
• InChIKey: ZYRPWXBTRASGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[(1-methyl-3-phenyl-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): 1.6317683
• LogD (pH = 7.4): 3.295214
• Log P: 5.111449
• 摩尔折射率: 145.0884 cm^3
• 极化性: 52.451565 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.59
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5