(3R,4R)-4-(hydroxymethyl)-1-(quinolin-2-ylmethyl)piperidin-3-ol

• ChemBase编号: 490519
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: n1c2c(ccc1CN1C[C@@H]([C@H](CC1)CO)O)cccc2
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H20N2O2/c19-11-13-7-8-18(10-16(13)20)9-14-6-5-12-3-1-2-4-15(12)17-14/h1-6,13,16,19-20H,7-11H2/t13-,16+/m1/s1
• InChIKey: RCPVAIBVWHKERJ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-(quinolin-2-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-(quinolin-2-ylmethyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-(2-quinolinylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.04071
• LogD (pH = 7.4): 0.5741275
• Log P: 0.8990826
• 摩尔折射率: 77.8048 cm^3
• 极化性: 31.886715 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -0.53
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3