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

• ChemBase编号: 765126
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C25H29N3O4/c1-17-21(15-28-12-6-4-8-20(28)10-9-19-7-3-5-11-26-19)27-25(32-17)18-13-22(29-2)24-23(14-18)30-16-31-24/h3,5,7,11,13-14,20H,4,6,8-10,12,15-16H2,1-2H3
• InChIKey: YUFHHBSRKVECKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{[2-(7-methoxy-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-(7-methoxy-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-(7-methoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7883291
• LogD (pH = 7.4): 2.5769482
• Log P: 3.6519794
• 摩尔折射率: 130.4694 cm^3
• 极化性: 47.47836 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.47
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6