1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 394678
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)COC)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: COCC(=O)N1CCC(CC1)(CO)CCc1ccccc1
• InChI: InChI=1S/C17H25NO3/c1-21-13-16(20)18-11-9-17(14-19,10-12-18)8-7-15-5-3-2-4-6-15/h2-6,19H,7-14H2,1H3
• InChIKey: WCXHEZOLQJODRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-methoxyethanone
• 别名: [1-(methoxyacetyl)-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4225447
• LogD (pH = 7.4): 1.4225447
• Log P: 1.4225447
• 摩尔折射率: 82.9501 cm^3
• 极化性: 32.29963 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.105156

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.11
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5