[1-(1-ethyl-1H-indole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 366638
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)c1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C21H24N2O2S/c1-2-22-10-9-16-14-17(5-6-18(16)22)21(25)23-11-7-15(8-12-23)20(24)19-4-3-13-26-19/h3-6,9-10,13-15,20,24H,2,7-8,11-12H2,1H3
• InChIKey: FBHAZUPEYNPDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-ethyl-1H-indole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-(1-ethylindole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: {1-[(1-ethyl-1H-indol-5-yl)carbonyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.426266
• LogD (pH = 7.4): 3.426266
• Log P: 3.4262662
• 摩尔折射率: 105.3766 cm^3
• 极化性: 41.14763 Å^3
• 极化表面积: 45.47 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: 2.47
• LOG S: -4.0
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4