2-(azepan-1-yl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 361662
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CN2CCCCCC2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CN1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c24-20(16-18-8-4-3-5-9-18)19-10-14-23(15-11-19)21(25)17-22-12-6-1-2-7-13-22/h3-5,8-9,19-20,24H,1-2,6-7,10-17H2
• InChIKey: JNDYPWGBNBVJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
• 别名: 1-[1-(1-azepanylacetyl)-4-piperidinyl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3585846
• LogD (pH = 7.4): 1.4034793
• Log P: 2.4550588
• 摩尔折射率: 102.0114 cm^3
• 极化性: 39.775116 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5