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

• ChemBase编号: 466050
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H30N2O3/c1-16-13-20(14-17(2)23(16)29-5)22(27)19-7-6-12-26(15-19)24(28)18-8-10-21(11-9-18)25(3)4/h8-11,13-14,19H,6-7,12,15H2,1-5H3
• InChIKey: ZSJWJEIRHFHBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• 别名: {1-[4-(dimethylamino)benzoyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.627262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2277255
• LogD (pH = 7.4): 4.2316604
• Log P: 4.231711
• 摩尔折射率: 117.949 cm^3
• 极化性: 43.994865 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: 4.65
• LOG S: -5.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3