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

• ChemBase编号: 668545
• 分子式: C19H31NO
• 平均质量: 289.45554
• 单一同位素质量: 289.24056462
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)C(CCC1)CCC
• Canonical SMILES: CCCC1CCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H31NO/c1-4-6-18-7-5-14-20(18)15-17-10-8-16(9-11-17)12-13-19(2,3)21/h8-11,18,21H,4-7,12-15H2,1-3H3
• InChIKey: NBYVCMJDSMXIDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385127
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8925561
• LogD (pH = 7.4): 1.6475312
• Log P: 4.367138
• 摩尔折射率: 90.9144 cm^3
• 极化性: 35.651215 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -3.81
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7