[1-(2-methyl-4-phenylpyridine-3-carbonyl)-3-propylpiperidin-3-yl]methanol

• ChemBase编号: 590102
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCC)c(c2ccccc2)ccnc1C
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-3-11-22(16-25)12-7-14-24(15-22)21(26)20-17(2)23-13-10-19(20)18-8-5-4-6-9-18/h4-6,8-10,13,25H,3,7,11-12,14-16H2,1-2H3
• InChIKey: YQQRJRABUMZTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methyl-4-phenylpyridine-3-carbonyl)-3-propylpiperidin-3-yl]methanol
• IUPAC传统名: [1-(2-methyl-4-phenylpyridine-3-carbonyl)-3-propylpiperidin-3-yl]methanol
• 别名: {1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9280782
• LogD (pH = 7.4): 3.0323467
• Log P: 3.0338674
• 摩尔折射率: 104.489 cm^3
• 极化性: 41.469128 Å^3
• 极化表面积: 53.43 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: 2.68
• LOG S: -4.06
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5