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

• ChemBase编号: 334531
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C21H25N3O4/c1-13-10-17(23-14(2)22-13)21(26)24-9-5-6-16(12-24)20(25)15-7-8-18(27-3)19(11-15)28-4/h7-8,10-11,16H,5-6,9,12H2,1-4H3
• InChIKey: DUMAMNSFLZSVHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.435156
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8345344
• LogD (pH = 7.4): 1.8346373
• Log P: 1.8346386
• 摩尔折射率: 105.4094 cm^3
• 极化性: 39.939613 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.5
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 3