N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(piperidin-3-yl)benzamide

• ChemBase编号: 557974
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCSc1nccn1C
• InChI: InChI=1S/C18H24N4OS/c1-22-11-9-21-18(22)24-12-10-20-17(23)15-6-4-14(5-7-15)16-3-2-8-19-13-16/h4-7,9,11,16,19H,2-3,8,10,12-13H2,1H3,(H,20,23)
• InChIKey: RLDRXUYCPGXCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4-(piperidin-3-yl)benzamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.126815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2057352
• LogD (pH = 7.4): -0.31966403
• Log P: 2.1902895
• 摩尔折射率: 99.753 cm^3
• 极化性: 38.00354 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.73
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6