2-methyl-4-{4-[(2-methylpyrrolidin-1-yl)methyl]phenyl}butan-2-ol

• ChemBase编号: 514007
• 分子式: C17H27NO
• 平均质量: 261.40238
• 单一同位素质量: 261.20926449
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)C(CCC1)C
• Canonical SMILES: CC1CCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H27NO/c1-14-5-4-12-18(14)13-16-8-6-15(7-9-16)10-11-17(2,3)19/h6-9,14,19H,4-5,10-13H2,1-3H3
• InChIKey: HGLOVSQRGXBIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[(2-methylpyrrolidin-1-yl)methyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[(2-methylpyrrolidin-1-yl)methyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-{4-[(2-methyl-1-pyrrolidinyl)methyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.034856655
• LogD (pH = 7.4): 1.0474968
• Log P: 3.4000468
• 摩尔折射率: 81.7894 cm^3
• 极化性: 31.958405 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.69
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5