1-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}piperidine-3-carboxamide

• ChemBase编号: 416966
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CC(C(=O)N)CCC1)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H21N3O2S/c1-19-10-15(13-6-2-3-7-14(13)19)23-11-16(21)20-8-4-5-12(9-20)17(18)22/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H2,18,22)
• InChIKey: LKKFOYKEYMRPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}piperidine-3-carboxamide
• 别名: 1-{[(1-methyl-1H-indol-3-yl)thio]acetyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.097807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1530354
• LogD (pH = 7.4): 1.1530354
• Log P: 1.1530354
• 摩尔折射率: 92.698 cm^3
• 极化性: 36.761505 Å^3
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.74
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4