methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[1-(piperidin-1-yl)cyclohexyl]methyl}amine

• ChemBase编号: 602266
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: n1c(coc1C)CN(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(CC1(CCCCC1)N1CCCCC1)Cc1coc(n1)C
• InChI: InChI=1S/C18H31N3O/c1-16-19-17(14-22-16)13-20(2)15-18(9-5-3-6-10-18)21-11-7-4-8-12-21/h14H,3-13,15H2,1-2H3
• InChIKey: XOWHZFRMECVSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8609518
• LogD (pH = 7.4): -0.12039901
• Log P: 2.6531205
• 摩尔折射率: 90.2935 cm^3
• 极化性: 35.448017 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.07
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5