1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 760634
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CN2CCCC2)CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CN1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C20H30N2O2/c23-19(9-8-17-6-2-1-3-7-17)18-10-14-22(15-11-18)20(24)16-21-12-4-5-13-21/h1-3,6-7,18-19,23H,4-5,8-16H2
• InChIKey: BWNXJSOXAZMPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-phenyl-1-[1-(1-pyrrolidinylacetyl)-4-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51217556
• LogD (pH = 7.4): 1.2573568
• Log P: 2.0104902
• 摩尔折射率: 97.4104 cm^3
• 极化性: 37.93319 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: 2.65
• LOG S: -3.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6