4-{4-[(4-ethoxypiperidin-1-yl)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 444077
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H31NO2/c1-4-22-18-10-13-20(14-11-18)15-17-7-5-16(6-8-17)9-12-19(2,3)21/h5-8,18,21H,4,9-15H2,1-3H3
• InChIKey: YLXVWRJNOGSEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-ethoxypiperidin-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(4-ethoxypiperidin-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-{4-[(4-ethoxy-1-piperidinyl)methyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27045405
• LogD (pH = 7.4): 1.3527327
• Log P: 2.8956685
• 摩尔折射率: 93.0537 cm^3
• 极化性: 36.312893 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.84
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7