(3R,4R)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 662478
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)nc2c(cc1CO)cccc2
• Canonical SMILES: OCc1cc2ccccc2nc1N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C20H27N3O3/c24-13-15-11-14-3-1-2-4-17(14)21-20(15)23-10-7-18(19(26)12-23)22-8-5-16(25)6-9-22/h1-4,11,16,18-19,24-26H,5-10,12-13H2/t18-,19-/m1/s1
• InChIKey: PLMNNBWKXQMPBS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[3-(hydroxymethyl)-2-quinolinyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.040606
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.447216
• LogD (pH = 7.4): -0.5887019
• Log P: 0.72062314
• 摩尔折射率: 101.8098 cm^3
• 极化性: 40.254448 Å^3
• 极化表面积: 80.06 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: 5
• 质子供体: 3
• Log P: -1.53
• LOG S: 0.45
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3