4-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 506281
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H28N2O3/c1-16-14-20(28-4)11-12-21(16)22(26)18-6-5-13-25(15-18)23(27)17-7-9-19(10-8-17)24(2)3/h7-12,14,18H,5-6,13,15H2,1-4H3
• InChIKey: PUZUBBWGVHTBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• 别名: {1-[4-(dimethylamino)benzoyl]-3-piperidinyl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.67542
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.714304
• LogD (pH = 7.4): 3.718239
• Log P: 3.7182894
• 摩尔折射率: 112.9078 cm^3
• 极化性: 42.2292 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3