3-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 705181
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)OC)OC)CCC1)c1c(nccc1)NC
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1cccnc1NC
• InChI: InChI=1S/C20H26N4O3/c1-21-19-16(7-4-10-22-19)20(25)24-11-5-6-15(13-24)23-14-8-9-17(26-2)18(12-14)27-3/h4,7-10,12,15,23H,5-6,11,13H2,1-3H3,(H,21,22)
• InChIKey: GYIMMYRNSZPAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• 别名: 3-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}carbonyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.86184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7953409
• LogD (pH = 7.4): 2.1890488
• Log P: 2.1955225
• 摩尔折射率: 107.7006 cm^3
• 极化性: 39.506916 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 1.85
• LOG S: -3.48
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6