1-(2-methyl-4-phenylpyridine-3-carbonyl)-4-phenylpiperidin-4-ol

• ChemBase编号: 714555
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccccc2)O)c(c2ccccc2)ccnc1C
• Canonical SMILES: Cc1nccc(c1C(=O)N1CCC(CC1)(O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N2O2/c1-18-22(21(12-15-25-18)19-8-4-2-5-9-19)23(27)26-16-13-24(28,14-17-26)20-10-6-3-7-11-20/h2-12,15,28H,13-14,16-17H2,1H3
• InChIKey: JPACTNCIKDAVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-phenylpyridine-3-carbonyl)-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-(2-methyl-4-phenylpyridine-3-carbonyl)-4-phenylpiperidin-4-ol
• 别名: 1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.692652
• LogD (pH = 7.4): 2.7969418
• Log P: 2.7984629
• 摩尔折射率: 110.7271 cm^3
• 极化性: 43.70823 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.16
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3