3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[3-(pyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 441192
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(c(ccs1)C)CNc1cc(C(=O)NCCCN2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1sccc1C)NCCCN1CCCC1
• InChI: InChI=1S/C20H27N3OS/c1-16-8-13-25-19(16)15-22-18-7-4-6-17(14-18)20(24)21-9-5-12-23-10-2-3-11-23/h4,6-8,13-14,22H,2-3,5,9-12,15H2,1H3,(H,21,24)
• InChIKey: JPGZZLOISRZXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[3-(pyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[3-(pyrrolidin-1-yl)propyl]benzamide
• 别名: 3-{[(3-methyl-2-thienyl)methyl]amino}-N-(3-pyrrolidin-1-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.12191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17735168
• LogD (pH = 7.4): 1.2387524
• Log P: 3.1555178
• 摩尔折射率: 107.1961 cm^3
• 极化性: 39.829403 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.8
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8