1-(1-{6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 835369
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2cnc(c3c(CO)cccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCc1ccccc1c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H28N2O3/c1-16(2)12-22(27)18-7-5-11-25(14-18)23(28)17-9-10-21(24-13-17)20-8-4-3-6-19(20)15-26/h3-4,6,8-10,13,16,18,26H,5,7,11-12,14-15H2,1-2H3
• InChIKey: XYECOPVZAZEJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-[1-({6-[2-(hydroxymethyl)phenyl]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 15.086353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3095143
• LogD (pH = 7.4): 3.3100522
• Log P: 3.310059
• 摩尔折射率: 109.9085 cm^3
• 极化性: 43.434795 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.21
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6