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

• ChemBase编号: 348612
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C20H29ClN2O2/c21-19-7-3-2-6-16(19)8-9-20(25)23-13-17(18(14-23)15-24)12-22-10-4-1-5-11-22/h2-3,6-7,17-18,24H,1,4-5,8-15H2/t17-,18-/m1/s1
• InChIKey: VGPFGHYSHSPLGC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(2-chlorophenyl)propanoyl]-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): -1.1281842
• LogD (pH = 7.4): 0.28571644
• Log P: 2.204629
• 摩尔折射率: 102.3998 cm^3
• 极化性: 39.87116 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6