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

• ChemBase编号: 437699
• 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)CN1CCC(CC1)c1ccncc1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1ccncc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-14-19(12-26-8-4-16(5-9-26)15-2-6-24-7-3-15)25-22(29-14)17-10-20-21(11-18(17)23)28-13-27-20/h2-3,6-7,10-11,16H,4-5,8-9,12-13H2,1H3
• InChIKey: KVIKXLHEIXBZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyridine
• 别名: 4-(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94522387
• LogD (pH = 7.4): 2.8118565
• Log P: 3.4431324
• 摩尔折射率: 120.2396 cm^3
• 极化性: 43.16527 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: 3.2
• LOG S: -3.56
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4