(3R,4R)-4-ethyl-1-(isoquinolin-1-yl)piperidine-3,4-diol

• ChemBase编号: 856735
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nccc2c1cccc2
• InChI: InChI=1S/C16H20N2O2/c1-2-16(20)8-10-18(11-14(16)19)15-13-6-4-3-5-12(13)7-9-17-15/h3-7,9,14,19-20H,2,8,10-11H2,1H3/t14-,16-/m1/s1
• InChIKey: UTBFMLHSADSTDQ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(isoquinolin-1-yl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(isoquinolin-1-yl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-isoquinolin-1-ylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3833065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8209032
• LogD (pH = 7.4): 1.799322
• Log P: 1.8784155
• 摩尔折射率: 79.077 cm^3
• 极化性: 31.483376 Å^3
• 极化表面积: 56.59 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.85
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2