4-(4-chlorophenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 565594
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN2O2/c22-20-8-6-17(7-9-20)4-3-5-21(26)24-14-18(12-19(15-24)16-25)13-23-10-1-2-11-23/h6-9,18-19,25H,1-5,10-16H2/t18-,19-/m1/s1
• InChIKey: NTLNKWABBPHZML-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
• 别名: [(3R*,5R*)-1-[4-(4-chlorophenyl)butanoyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7472553
• LogD (pH = 7.4): 0.50125057
• Log P: 2.6491976
• 摩尔折射率: 107.0008 cm^3
• 极化性: 41.70878 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7