3-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 629335
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c(cc3)OCC)CO)CCC2)CCCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C22H34N2O3/c1-2-27-21-9-7-19(14-20(21)17-25)16-23-11-5-6-18(15-23)8-10-22(26)24-12-3-4-13-24/h7,9,14,18,25H,2-6,8,10-13,15-17H2,1H3
• InChIKey: CDXLJDCRDMZHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: [2-ethoxy-5-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7307081
• LogD (pH = 7.4): 1.0132402
• Log P: 2.176871
• 摩尔折射率: 109.266 cm^3
• 极化性: 42.355747 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: 1.83
• LOG S: -3.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6