4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 356291
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2ccncc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C21H24N2O3/c1-14-11-18(12-15(2)20(14)26-3)19(24)17-5-4-10-23(13-17)21(25)16-6-8-22-9-7-16/h6-9,11-12,17H,4-5,10,13H2,1-3H3
• InChIKey: YWQGXMMEMXIMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]pyridine
• 别名: (1-isonicotinoyl-3-piperidinyl)(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• 极化性: 38.277718 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.627262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9031305
• LogD (pH = 7.4): 2.9059582
• Log P: 2.9059944
• 摩尔折射率: 101.3635 cm^3

Provided by Chembridge

• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.73