3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidine

• ChemBase编号: 861529
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C1CN(CCC1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C1CCCN(C1)C
• InChI: InChI=1S/C20H26N4O2/c1-23-9-4-6-15(12-23)20(25)24-10-8-17-18(13-24)22-19(21-17)14-5-3-7-16(11-14)26-2/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: CWJRBHMGMLHLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidine
• 别名: 2-(3-methoxyphenyl)-5-[(1-methylpiperidin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.680093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0227728
• LogD (pH = 7.4): -0.26758376
• Log P: 1.3453592
• 摩尔折射率: 111.7391 cm^3
• 极化性: 39.6132 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.56
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3