(butan-2-yl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 734883
• 分子式: C15H20N2S
• 平均质量: 260.3977
• 单一同位素质量: 260.13471965
• SMILES: N(Cc1cscc1)(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C15H20N2S/c1-3-13(2)17(11-15-6-8-18-12-15)10-14-5-4-7-16-9-14/h4-9,12-13H,3,10-11H2,1-2H3
• InChIKey: ZVGAFHPAWVCKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (pyridin-3-ylmethyl)(sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.53504527
• LogD (pH = 7.4): 2.2641969
• Log P: 3.4977906
• 摩尔折射率: 77.8536 cm^3
• 极化性: 30.254719 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -1.58
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6