[(1-benzylpiperidin-4-yl)methyl](methyl)[(2-methyl-1,3-oxazol-4-yl)methyl]amine

• ChemBase编号: 441580
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(coc1C)CN(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1coc(n1)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-16-20-19(15-23-16)14-21(2)12-18-8-10-22(11-9-18)13-17-6-4-3-5-7-17/h3-7,15,18H,8-14H2,1-2H3
• InChIKey: GLFWYJHAGCMFMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0225492
• LogD (pH = 7.4): 0.059667043
• Log P: 2.2729506
• 摩尔折射率: 94.1103 cm^3
• 极化性: 36.571514 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.38
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6