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

• ChemBase编号: 612973
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)Cl)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H28ClN3O2/c1-30-22-8-2-18(3-9-22)14-24(17-29)10-12-28(13-11-24)16-20-15-26-27-23(20)19-4-6-21(25)7-5-19/h2-9,15,29H,10-14,16-17H2,1H3,(H,26,27)
• InChIKey: RFOWWKVWRPXYKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.380329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3049977
• LogD (pH = 7.4): 2.9555676
• Log P: 4.4333096
• 摩尔折射率: 121.9567 cm^3
• 极化性: 48.137104 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.21
• LOG S: -3.6
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6