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

• ChemBase编号: 541932
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(C(N1CCCC1)(C)C)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)C(N1CCCC1)(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-22(2,24-14-6-7-15-24)21(26)23-16-12-19(13-17-23)20(25)11-10-18-8-4-3-5-9-18/h3-5,8-9,19-20,25H,6-7,10-17H2,1-2H3
• InChIKey: SAGXEPXXXRSERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{1-[2-methyl-2-(1-pyrrolidinyl)propanoyl]-4-piperidinyl}-3-phenyl-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): 0.0128016835
• LogD (pH = 7.4): 1.7285664
• Log P: 3.0120203
• 摩尔折射率: 106.6176 cm^3
• 极化性: 41.62052 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: 3.35
• LOG S: -4.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6