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

• ChemBase编号: 707190
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: c1(nc(c(o1)C)CN1C(CCc2ncccc2)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCc1ccccn1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H26ClN3O3/c1-16-21(27-24(31-16)19-12-22-23(13-20(19)25)30-15-29-22)14-28-11-5-3-7-18(28)9-8-17-6-2-4-10-26-17/h2,4,6,10,12-13,18H,3,5,7-9,11,14-15H2,1H3
• InChIKey: ZRODOPSSDNYMBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5821258
• LogD (pH = 7.4): 3.375558
• Log P: 4.4136953
• 摩尔折射率: 128.811 cm^3
• 极化性: 46.845448 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.7
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6