2-(3-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 749153
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H27ClN2O2/c20-18-6-4-5-15(9-18)10-19(24)22-12-16(17(13-22)14-23)11-21-7-2-1-3-8-21/h4-6,9,16-17,23H,1-3,7-8,10-14H2/t16-,17-/m1/s1
• InChIKey: OYEYPDXKTSHHEE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(3-chlorophenyl)acetyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5727527
• LogD (pH = 7.4): -0.15885217
• Log P: 1.7600603
• 摩尔折射率: 97.7988 cm^3
• 极化性: 38.02789 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5