(3S,4R)-1-[2-(1H-indol-3-yl)ethyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 571164
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: [nH]1cc(c2c1cccc2)CCN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H22N2O2/c1-16(20)7-9-18(11-15(16)19)8-6-12-10-17-14-5-3-2-4-13(12)14/h2-5,10,15,17,19-20H,6-9,11H2,1H3/t15-,16+/m0/s1
• InChIKey: YOIQVSBCKFRVHZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(1H-indol-3-yl)ethyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[2-(1H-indol-3-yl)ethyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[2-(1H-indol-3-yl)ethyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.480233
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.9226534
• LogD (pH = 7.4): -0.27533007
• Log P: 1.2104074
• 摩尔折射率: 79.9018 cm^3
• 极化性: 32.238712 Å^3
• 极化表面积: 59.49 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: 3
• 质子供体: 3
• Log P: 1.3
• LOG S: -1.3
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3