3-(1H-indol-3-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 617894
• 分子式: C24H26N2O2S
• 平均质量: 406.54044
• 单一同位素质量: 406.17149908
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N2O2S/c1-29-20-11-8-17(9-12-20)24(28)19-5-4-14-26(16-19)23(27)13-10-18-15-25-22-7-3-2-6-21(18)22/h2-3,6-9,11-12,15,19,25H,4-5,10,13-14,16H2,1H3
• InChIKey: CQMTWZUAAFSNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.964226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4062085
• LogD (pH = 7.4): 4.4062085
• Log P: 4.4062085
• 摩尔折射率: 119.4726 cm^3
• 极化性: 47.144474 Å^3
• 极化表面积: 53.17 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: 4.07
• LOG S: -6.13
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5