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

• ChemBase编号: 701640
• 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)C1(CCNCC1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C20H26N4O2/c1-20(7-9-21-10-8-20)19(25)24-11-6-16-17(13-24)23-18(22-16)14-4-3-5-15(12-14)26-2/h3-5,12,21H,6-11,13H2,1-2H3,(H,22,23)
• InChIKey: HSVVSTGYKVSFSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.691483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0788531
• LogD (pH = 7.4): -1.2615027
• Log P: 1.2350085
• 摩尔折射率: 111.0994 cm^3
• 极化性: 39.6132 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3