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

• ChemBase编号: 377080
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(C(CN(Cc2ccc(CCC(O)(C)C)cc2)C)CCC1)C
• Canonical SMILES: CN(CC1CCCN1C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H32N2O/c1-19(2,22)12-11-16-7-9-17(10-8-16)14-20(3)15-18-6-5-13-21(18)4/h7-10,18,22H,5-6,11-15H2,1-4H3
• InChIKey: BTKTZTBVZSRORF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8038225
• LogD (pH = 7.4): 0.72199655
• Log P: 3.0618834
• 摩尔折射率: 95.0599 cm^3
• 极化性: 37.171497 Å^3
• 极化表面积: 26.71 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: -2.83
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7