2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 332609
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: c1(nc(c(o1)C)CN1C(c2ncccc2)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1ccccn1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-14-18(12-26-9-5-3-7-19(26)17-6-2-4-8-24-17)25-22(29-14)15-10-20-21(11-16(15)23)28-13-27-20/h2,4,6,8,10-11,19H,3,5,7,9,12-13H2,1H3
• InChIKey: DLCCMXKLMVGFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• 别名: 2-(1-{[2-(6-chloro-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8873303
• LogD (pH = 7.4): 3.9730358
• Log P: 4.0402107
• 摩尔折射率: 119.4317 cm^3
• 极化性: 43.240135 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.52
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4