1-(6-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 730593
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)NC1CCCN(C1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-14(24)15-6-9-20(21-12-15)23-10-4-5-17(13-23)22-16-7-8-18(25-2)19(11-16)26-3/h6-9,11-12,17,22H,4-5,10,13H2,1-3H3
• InChIKey: LNHZWYHDWVLWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-(6-{3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}-3-pyridinyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.074291
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.125395
• LogD (pH = 7.4): 2.4355388
• Log P: 2.4404433
• 摩尔折射率: 103.4664 cm^3
• 极化性: 38.556908 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: 2.1
• LOG S: -3.58
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6