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

• ChemBase编号: 772731
• 分子式: C25H31N5
• 平均质量: 401.54714
• 单一同位素质量: 401.25794602
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H31N5/c1-3-8-21(9-4-1)25-22(18-26-27-25)19-28-13-7-12-24(20-28)30-16-14-29(15-17-30)23-10-5-2-6-11-23/h1-6,8-11,18,24H,7,12-17,19-20H2,(H,26,27)
• InChIKey: IFWUGSJUQPQBIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9973076
• LogD (pH = 7.4): 2.6793714
• Log P: 4.474351
• 摩尔折射率: 124.8312 cm^3
• 极化性: 48.92319 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.69
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5