1-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 834977
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(coc1C)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1coc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-16-20-18(15-23-16)14-22(19-9-11-21(2)12-10-19)13-8-17-6-4-3-5-7-17/h3-7,15,19H,8-14H2,1-2H3
• InChIKey: YYPVPHLCIKXXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-N-(2-phenylethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1992147
• LogD (pH = 7.4): 0.3258717
• Log P: 2.101011
• 摩尔折射率: 94.0473 cm^3
• 极化性: 36.495686 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: 2.63
• LOG S: -2.72
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6