1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 390212
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCN2CCOCC2)CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCN1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-20(7-6-18-4-2-1-3-5-18)19-8-12-23(13-9-19)21(25)10-11-22-14-16-26-17-15-22/h1-5,19-20,24H,6-17H2
• InChIKey: IDRPUDSDNFITOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: 1-{1-[3-(4-morpholinyl)propanoyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01662201
• LogD (pH = 7.4): 1.4345709
• Log P: 1.623205
• 摩尔折射率: 103.6433 cm^3
• 极化性: 40.463734 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7