2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 575719
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)COc2ccc(CN3CC(CO)(CCC3)CCC)cc2)CCCC1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C22H34N2O3/c1-2-10-22(18-25)11-5-12-23(17-22)15-19-6-8-20(9-7-19)27-16-21(26)24-13-3-4-14-24/h6-9,25H,2-5,10-18H2,1H3
• InChIKey: UYYBSTQWJZZBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: {1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.058217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6083654
• LogD (pH = 7.4): 1.0647881
• Log P: 2.4828675
• 摩尔折射率: 108.2935 cm^3
• 极化性: 42.361645 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8