N-methyl-4-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 522859
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(N(CCN1C(=O)CCCC1)C)c1ccc(NCc2c(ccs2)C)cc1
• Canonical SMILES: O=C1CCCCN1CCN(C(=O)c1ccc(cc1)NCc1sccc1C)C
• InChI: InChI=1S/C21H27N3O2S/c1-16-10-14-27-19(16)15-22-18-8-6-17(7-9-18)21(26)23(2)12-13-24-11-4-3-5-20(24)25/h6-10,14,22H,3-5,11-13,15H2,1-2H3
• InChIKey: NUVIVMDYIQVOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• 别名: N-methyl-4-{[(3-methyl-2-thienyl)methyl]amino}-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 18.833073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8114688
• LogD (pH = 7.4): 2.8118973
• Log P: 2.8119028
• 摩尔折射率: 111.4539 cm^3
• 极化性: 41.36061 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.97
• LOG S: -4.55
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7