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

• ChemBase编号: 816814
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c1(nc(c(o1)C)CN1C(c2ncccc2)CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1ccccn1)c1cccc2c1cccc2
• InChI: InChI=1S/C25H25N3O/c1-18-23(17-28-16-7-5-14-24(28)22-13-4-6-15-26-22)27-25(29-18)21-12-8-10-19-9-2-3-11-20(19)21/h2-4,6,8-13,15,24H,5,7,14,16-17H2,1H3
• InChIKey: NFXXUMPPIDATDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4467816
• LogD (pH = 7.4): 4.6968784
• Log P: 4.802409
• 摩尔折射率: 125.3102 cm^3
• 极化性: 46.495445 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.03
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4