4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 546474
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C22H27N3O3/c1-13-9-18(10-14(2)21(13)28-5)20(26)17-7-6-8-25(12-17)22(27)19-11-15(3)23-16(4)24-19/h9-11,17H,6-8,12H2,1-5H3
• InChIKey: GRGPHBYQXCIXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine
• 别名: {1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.626558
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0302322
• LogD (pH = 7.4): 3.0303352
• Log P: 3.0303366
• 摩尔折射率: 109.0286 cm^3
• 极化性: 40.93016 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.71
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3