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

• ChemBase编号: 427313
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H26ClFN2O2/c20-17-8-14(4-5-18(17)21)9-19(25)23-11-15(16(12-23)13-24)10-22-6-2-1-3-7-22/h4-5,8,15-16,24H,1-3,6-7,9-13H2/t15-,16-/m1/s1
• InChIKey: POAAQYJUYGOQIU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(3-chloro-4-fluorophenyl)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): -1.4300508
• LogD (pH = 7.4): -0.01615024
• Log P: 1.9027623
• 摩尔折射率: 98.0152 cm^3
• 极化性: 37.750084 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: 2.42
• LOG S: -3.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5