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

• ChemBase编号: 732377
• 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)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H20N2O2S/c1-12-7-9-24-18(12)14-6-8-21(11-17(14)22)19(23)16-10-13-4-2-3-5-15(13)20-16/h2-5,7,9-10,14,17,20,22H,6,8,11H2,1H3/t14-,17-/m1/s1
• InChIKey: OOGMHJDRBLDPOI-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.322537
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9905434
• LogD (pH = 7.4): 2.9905388
• Log P: 2.9905434
• 摩尔折射率: 95.9502 cm^3
• 极化性: 37.467175 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