1-(2-{[(3,5-dimethoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase编号: 741187
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)CCCC1)CCN(Cc1cc(cc(c1)OC)OC)C
• Canonical SMILES: COc1cc(CN(CCN2CCCCC2=O)C)cc(c1)OC
• InChI: InChI=1S/C17H26N2O3/c1-18(8-9-19-7-5-4-6-17(19)20)13-14-10-15(21-2)12-16(11-14)22-3/h10-12H,4-9,13H2,1-3H3
• InChIKey: ORIVSIOBBBUBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3,5-dimethoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{[(3,5-dimethoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one
• 别名: 1-{2-[(3,5-dimethoxybenzyl)(methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73432106
• LogD (pH = 7.4): 0.9900638
• Log P: 1.5164106
• 摩尔折射率: 87.3137 cm^3
• 极化性: 33.939453 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.04
• LOG S: -3.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7