(2-phenylethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 413413
• 分子式: C19H20N2S
• 平均质量: 308.4405
• 单一同位素质量: 308.13471965
• SMILES: c1(cscc1)CN(Cc1cnccc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H20N2S/c1-2-5-17(6-3-1)8-11-21(15-19-9-12-22-16-19)14-18-7-4-10-20-13-18/h1-7,9-10,12-13,16H,8,11,14-15H2
• InChIKey: DBBZYYYHLMJBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-phenylethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (2-phenylethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (2-phenylethyl)(pyridin-3-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3856875
• LogD (pH = 7.4): 3.1460094
• Log P: 4.2150197
• 摩尔折射率: 93.5298 cm^3
• 极化性: 36.109962 Å^3
• 极化表面积: 16.13 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: 0
• Log P: 3.99
• LOG S: -2.55
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7