(3S,4R)-1-(1H-indole-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 680205
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c[nH]c2c1cccc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N2O2S/c1-12-7-9-24-18(12)14-6-8-21(11-17(14)22)19(23)15-10-20-16-5-3-2-4-13(15)16/h2-5,7,9-10,14,17,20,22H,6,8,11H2,1H3/t14-,17-/m1/s1
• InChIKey: VLRYCGHAASWKNV-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-indole-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(1H-indole-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(1H-indol-3-ylcarbonyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.323588
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0705423
• LogD (pH = 7.4): 3.0705419
• Log P: 3.0705423
• 摩尔折射率: 96.0727 cm^3
• 极化性: 37.467194 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.07
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2