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

• ChemBase编号: 615062
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CN)c1c(ccc(c1)OC)OC
• Canonical SMILES: NCC1CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H27N3O3/c1-13-17(12-22-8-6-14(11-20)7-9-22)21-19(25-13)16-10-15(23-2)4-5-18(16)24-3/h4-5,10,14H,6-9,11-12,20H2,1-3H3
• InChIKey: XAAJFAKKSRSPDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.57
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.18

JChem

• 摩尔折射率: 108.1654 cm^3
• 极化性: 38.599384 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0316176
• LogD (pH = 7.4): -1.8492247
• Log P: 1.5187734