6-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 331354
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(c2nc(C#N)ccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C19H22N4O2/c1-24-17-9-8-14(11-18(17)25-2)21-16-6-4-10-23(13-16)19-7-3-5-15(12-20)22-19/h3,5,7-9,11,16,21H,4,6,10,13H2,1-2H3
• InChIKey: JBUXBAWHDFANOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9410357
• LogD (pH = 7.4): 3.1218708
• Log P: 3.1247423
• 摩尔折射率: 98.4132 cm^3
• 极化性: 36.65744 Å^3
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 5