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

• ChemBase编号: 518008
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: N(Cc1cscc1)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccn1)Cc1cscc1)CO
• InChI: InChI=1S/C15H20N2OS/c1-2-15(11-18)17(9-13-6-8-19-12-13)10-14-5-3-4-7-16-14/h3-8,12,15,18H,2,9-11H2,1H3
• InChIKey: LQDQRWHDWHUQSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6805786
• LogD (pH = 7.4): 2.2528808
• Log P: 2.5323524
• 摩尔折射率: 78.8751 cm^3
• 极化性: 30.861118 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: 2.16
• LOG S: -0.76
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7