3-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 433641
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(nccc1)N)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C20H25N3O3/c1-25-17-8-7-14(11-18(17)26-2)19(24)15-6-4-10-23(12-15)13-16-5-3-9-22-20(16)21/h3,5,7-9,11,15H,4,6,10,12-13H2,1-2H3,(H2,21,22)
• InChIKey: ZLLYUTFCDBISET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: {1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}(3,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.540396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.057038426
• LogD (pH = 7.4): 1.7520342
• Log P: 2.1304164
• 摩尔折射率: 102.4291 cm^3
• 极化性: 38.937256 Å^3
• 极化表面积: 77.68 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.73
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 6