1-(4-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 546304
• 分子式: C18H18N2OS2
• 平均质量: 342.47832
• 单一同位素质量: 342.08605521
• SMILES: c1(scc(c1)CN(Cc1cscc1)Cc1cnccc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C18H18N2OS2/c1-14(21)18-7-17(13-23-18)11-20(10-16-4-6-22-12-16)9-15-3-2-5-19-8-15/h2-8,12-13H,9-11H2,1H3
• InChIKey: MKLGUXYKCWGGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(pyridin-3-ylmethyl)(3-thienylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.913739
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.536499
• LogD (pH = 7.4): 3.3639698
• Log P: 3.3968873
• 摩尔折射率: 96.0675 cm^3
• 极化性: 36.71058 Å^3

Provided by Chembridge

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -1.76