2,6-dimethoxy-3-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 506117
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(c1c(nc(cc1)OC)OC)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C19H26N4O3/c1-22-13-11-20-16(22)9-7-14-6-4-5-12-23(14)19(24)15-8-10-17(25-2)21-18(15)26-3/h8,10-11,13-14H,4-7,9,12H2,1-3H3
• InChIKey: MSQBYZXZJKMJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2,6-dimethoxy-3-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2,6-dimethoxy-3-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.532336
• LogD (pH = 7.4): 2.227259
• Log P: 2.2657912
• 摩尔折射率: 99.384 cm^3
• 极化性: 37.664707 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6