1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-4-phenylpiperazine

• ChemBase编号: 785598
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1(ncc(c1)CN1CC(N2CCN(CC2)c2ccccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H33N5O/c1-32-26-12-6-5-11-25(26)31-20-22(18-27-31)19-28-13-7-10-24(21-28)30-16-14-29(15-17-30)23-8-3-2-4-9-23/h2-6,8-9,11-12,18,20,24H,7,10,13-17,19,21H2,1H3
• InChIKey: HJWNOPFCNPOCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-4-phenylpiperazine
• IUPAC传统名: 1-(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)-4-phenylpiperazine
• 别名: 1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9582382
• LogD (pH = 7.4): 2.7426736
• Log P: 4.0652385
• 摩尔折射率: 131.2045 cm^3
• 极化性: 50.708282 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.08
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 5