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

• ChemBase编号: 364526
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1cnccc1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C27H29N3O3/c1-19-25(17-30-14-11-21(12-15-30)32-18-20-6-5-13-28-16-20)29-27(33-19)24-9-10-26(31-2)23-8-4-3-7-22(23)24/h3-10,13,16,21H,11-12,14-15,17-18H2,1-2H3
• InChIKey: HKAQLSBXNBZOLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.46
• LOG S: -4.4
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 138.8838 cm^3
• 极化性: 51.476974 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0761678
• LogD (pH = 7.4): 2.8719862
• Log P: 3.4621296