2-[(quinolin-4-ylmethyl)(thiophen-2-ylmethyl)amino]butan-1-ol

• ChemBase编号: 654929
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: N(Cc1c2c(ncc1)cccc2)(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccnc2c1cccc2)Cc1cccs1)CO
• InChI: InChI=1S/C19H22N2OS/c1-2-16(14-22)21(13-17-6-5-11-23-17)12-15-9-10-20-19-8-4-3-7-18(15)19/h3-11,16,22H,2,12-14H2,1H3
• InChIKey: JWUPNEVVPDQSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(quinolin-4-ylmethyl)(thiophen-2-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 2-[(quinolin-4-ylmethyl)(thiophen-2-ylmethyl)amino]butan-1-ol
• 别名: 2-[(quinolin-4-ylmethyl)(2-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67125255
• LogD (pH = 7.4): 2.1668653
• Log P: 3.9586473
• 摩尔折射率: 95.2596 cm^3
• 极化性: 38.414127 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