N-[2-(1-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 518791
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1C(CCNC(=O)C)CCCC1)C
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H27N3O2S/c1-15(24)21-11-10-16-7-5-6-12-23(16)20(25)14-26-19-13-22(2)18-9-4-3-8-17(18)19/h3-4,8-9,13,16H,5-7,10-12,14H2,1-2H3,(H,21,24)
• InChIKey: MPSRHEDCLAYTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{2-[(1-methyl-1H-indol-3-yl)thio]acetyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.826466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7229156
• LogD (pH = 7.4): 1.7229156
• Log P: 1.7229156
• 摩尔折射率: 106.7191 cm^3
• 极化性: 42.290993 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6