(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(2-phenylethyl)piperidin-4-yl)methanol

• ChemBase编号: 350691
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCC(CCc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(C)ccc1n1cccn1)CCc1ccccc1
• InChI: InChI=1S/C25H31N3O/c1-21-8-9-24(28-15-5-14-26-28)23(18-21)19-27-16-12-25(20-29,13-17-27)11-10-22-6-3-2-4-7-22/h2-9,14-15,18,29H,10-13,16-17,19-20H2,1H3
• InChIKey: DZPNMZDFCKHCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(2-phenylethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-4-(2-phenylethyl)piperidin-4-yl)methanol
• 别名: [1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4052559
• LogD (pH = 7.4): 2.8959439
• Log P: 4.693485
• 摩尔折射率: 120.241 cm^3
• 极化性: 46.734818 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 4.72
• LOG S: -5.02
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7