2-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-6-methylpyridine

• ChemBase编号: 681338
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C21H24N2O4/c1-14-6-4-8-17(22-14)21(25)23-11-5-7-16(13-23)20(24)15-9-10-18(26-2)19(12-15)27-3/h4,6,8-10,12,16H,5,7,11,13H2,1-3H3
• InChIKey: NSXVRQPEYDHQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-6-methylpyridine
• IUPAC传统名: 2-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-6-methylpyridine
• 别名: (3,4-dimethoxyphenyl){1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.435156
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2386134
• LogD (pH = 7.4): 2.2387
• Log P: 2.2387009
• 摩尔折射率: 101.9638 cm^3
• 极化性: 39.048306 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.46
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 3