3-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 585493
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H25N3O4/c1-15-18(13-26-9-4-3-7-19(26)16-6-5-8-24-12-16)25-23(30-15)17-10-20(27-2)22-21(11-17)28-14-29-22/h5-6,8,10-12,19H,3-4,7,9,13-14H2,1-2H3
• InChIKey: VKACBXYGVDOHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• 别名: 3-(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1302316
• LogD (pH = 7.4): 2.7335777
• Log P: 3.0448334
• 摩尔折射率: 121.5372 cm^3
• 极化性: 43.869583 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.54
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4