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

• ChemBase编号: 738553
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c24-17-20-13-19(14-22-11-4-5-12-22)15-23(16-20)21(25)10-6-9-18-7-2-1-3-8-18/h1-3,7-8,19-20,24H,4-6,9-17H2/t19-,20-/m1/s1
• InChIKey: GETCTLXMUXTOLV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-phenylbutan-1-one
• 别名: [(3R*,5R*)-1-(4-phenylbutanoyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]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): -1.3513
• LogD (pH = 7.4): -0.102794126
• Log P: 2.045153
• 摩尔折射率: 102.196 cm^3
• 极化性: 39.853485 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: 2.4
• LOG S: -3.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7