3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenol

• ChemBase编号: 696147
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: c1(c(ccs1)C)CN(Cc1cc(O)ccc1)Cc1ncccc1
• Canonical SMILES: Oc1cccc(c1)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C19H20N2OS/c1-15-8-10-23-19(15)14-21(13-17-6-2-3-9-20-17)12-16-5-4-7-18(22)11-16/h2-11,22H,12-14H2,1H3
• InChIKey: PHFHPBAWVQLUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenol
• IUPAC传统名: 3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenol
• 别名: 3-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.417802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9669032
• LogD (pH = 7.4): 4.2336593
• Log P: 4.350126
• 摩尔折射率: 95.0588 cm^3
• 极化性: 36.68119 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -1.53
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6