thiophen-2-yl[1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 736711
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)c1n(C)c2c(c1C)cccc2C
• InChI: InChI=1S/C22H26N2O2S/c1-14-6-4-7-17-15(2)20(23(3)19(14)17)22(26)24-11-9-16(10-12-24)21(25)18-8-5-13-27-18/h4-8,13,16,21,25H,9-12H2,1-3H3
• InChIKey: XOOBGZAJZBATSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: thiophen-2-yl[1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: thiophen-2-yl[1-(1,3,7-trimethylindole-2-carbonyl)piperidin-4-yl]methanol
• 别名: 2-thienyl{1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]piperidin-4-yl}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): 4.016302
• LogD (pH = 7.4): 4.016302
• Log P: 4.016302
• 摩尔折射率: 110.5879 cm^3
• 极化性: 42.842426 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.12
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3