1-(4-methoxyphenyl)-2,2-dimethyl-4-(6-methylpyridine-2-carbonyl)piperazine

• ChemBase编号: 781838
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-6-5-7-18(21-15)19(24)22-12-13-23(20(2,3)14-22)16-8-10-17(25-4)11-9-16/h5-11H,12-14H2,1-4H3
• InChIKey: JMYHAOVJXTVMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(6-methylpyridine-2-carbonyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(6-methylpyridine-2-carbonyl)piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(6-methyl-2-pyridinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.834671
• LogD (pH = 7.4): 2.8483295
• Log P: 2.8485065
• 摩尔折射率: 99.0612 cm^3
• 极化性: 37.603218 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3