1-{1-[6-(4-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 559161
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2cnc(c3ccc(cc3)OC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H28N2O3/c1-16(2)13-22(26)19-5-4-12-25(15-19)23(27)18-8-11-21(24-14-18)17-6-9-20(28-3)10-7-17/h6-11,14,16,19H,4-5,12-13,15H2,1-3H3
• InChIKey: DTDSAPDBVBHJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(4-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(4-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(4-methoxyphenyl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.924278
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9180336
• LogD (pH = 7.4): 3.919716
• Log P: 3.9197376
• 摩尔折射率: 109.5558 cm^3
• 极化性: 43.494812 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6