2-[2-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyridine

• ChemBase编号: 318127
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C24H29N3O/c1-18-8-7-9-20(16-18)24-26-23(19(2)28-24)17-27-15-6-4-11-22(27)13-12-21-10-3-5-14-25-21/h3,5,7-10,14,16,22H,4,6,11-13,15,17H2,1-2H3
• InChIKey: YMIVNLFHTRDMSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7830079
• LogD (pH = 7.4): 3.5613213
• Log P: 4.6998386
• 摩尔折射率: 123.2805 cm^3
• 极化性: 44.295166 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.04
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6