1-{1-[6-(2H-1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 671710
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)c2cnc(c3cc4c(OCO4)cc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H26N2O4/c1-15(2)10-20(26)18-4-3-9-25(13-18)23(27)17-5-7-19(24-12-17)16-6-8-21-22(11-16)29-14-28-21/h5-8,11-12,15,18H,3-4,9-10,13-14H2,1-2H3
• InChIKey: WNRTVURJXORBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(2H-1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(2H-1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(1,3-benzodioxol-5-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.924368
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6992998
• LogD (pH = 7.4): 3.7006252
• Log P: 3.700642
• 摩尔折射率: 108.8595 cm^3
• 极化性: 43.431698 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.21
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5