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

• ChemBase编号: 594929
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(nc(c(o1)C)CN1CC(CN)CCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: NCC1CCCN(C1)Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H27N3O2/c1-15-20(14-25-11-5-6-16(12-23)13-25)24-22(27-15)19-9-10-21(26-2)18-8-4-3-7-17(18)19/h3-4,7-10,16H,5-6,11-14,23H2,1-2H3
• InChIKey: WJPRZVRZJKYZPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1838057
• LogD (pH = 7.4): -0.17408577
• Log P: 2.7074783
• 摩尔折射率: 118.0536 cm^3
• 极化性: 43.64215 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.92
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5