1-(2-methoxyphenyl)-2,2-dimethyl-4-(6-methylpyridine-3-carbonyl)piperazine

• ChemBase编号: 354175
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(CN(C(=O)c2cnc(cc2)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-9-10-16(13-21-15)19(24)22-11-12-23(20(2,3)14-22)17-7-5-6-8-18(17)25-4/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: ZBMYDTCWEGGGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(6-methylpyridine-3-carbonyl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(6-methylpyridine-3-carbonyl)piperazine
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[(6-methyl-3-pyridinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4337647
• LogD (pH = 7.4): 2.4622796
• Log P: 2.4626563
• 摩尔折射率: 99.4332 cm^3
• 极化性: 37.600193 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: 1.98
• LOG S: -3.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3