1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 852940
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)Cc2cnccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-8-7-16(12-19(18)26-2)22-17-6-4-10-23(14-17)20(24)11-15-5-3-9-21-13-15/h3,5,7-9,12-13,17,22H,4,6,10-11,14H2,1-2H3
• InChIKey: ODFHXDLSNONGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: N-(3,4-dimethoxyphenyl)-1-(3-pyridinylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1891259
• LogD (pH = 7.4): 1.4543437
• Log P: 1.4584522
• 摩尔折射率: 101.2447 cm^3
• 极化性: 38.57033 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.46
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4