2-methoxy-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 829276
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)COC)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C17H25NO3/c1-20-13-17(19)18-10-4-6-15(12-18)9-8-14-5-3-7-16(11-14)21-2/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3
• InChIKey: PAMCUUZXOHPGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.834637
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3235512
• LogD (pH = 7.4): 2.3235512
• Log P: 2.3235512
• 摩尔折射率: 83.0865 cm^3
• 极化性: 32.355305 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.13
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4