(3R,4R)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 787224
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OCC)Cl)O)CCC(CC1)O
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C19H29ClN2O3/c1-2-25-19-4-3-14(11-16(19)20)12-21-8-7-17(18(24)13-21)22-9-5-15(23)6-10-22/h3-4,11,15,17-18,23-24H,2,5-10,12-13H2,1H3/t17-,18-/m1/s1
• InChIKey: IRILQFWDNQWHCY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(3-chloro-4-ethoxybenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.31713
• LogD (pH = 7.4): -0.5398492
• Log P: 1.372395
• 摩尔折射率: 100.8898 cm^3
• 极化性: 39.66736 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.06
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 3