2-[(quinolin-3-ylmethyl)(thiophen-2-ylmethyl)amino]butan-1-ol

• ChemBase编号: 624563
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: N(Cc1cc2c(nc1)cccc2)(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cccs1)Cc1cnc2c(c1)cccc2)CO
• InChI: InChI=1S/C19H22N2OS/c1-2-17(14-22)21(13-18-7-5-9-23-18)12-15-10-16-6-3-4-8-19(16)20-11-15/h3-11,17,22H,2,12-14H2,1H3
• InChIKey: JWLQLZZCRVHAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(quinolin-3-ylmethyl)(thiophen-2-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 2-[(quinolin-3-ylmethyl)(thiophen-2-ylmethyl)amino]butan-1-ol
• 别名: 2-[(quinolin-3-ylmethyl)(2-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.11189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9688181
• LogD (pH = 7.4): 2.6884239
• Log P: 3.9586473
• 摩尔折射率: 95.2596 cm^3
• 极化性: 38.41373 Å^3
• 极化表面积: 36.36 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: 3.55
• LOG S: -3.6
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7