2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 403105
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(CN(c2cc(C(=O)N)ccn2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C19H24N4O2/c1-19(2)13-22(17-12-14(18(20)24)8-9-21-17)10-11-23(19)15-4-6-16(25-3)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H2,20,24)
• InChIKey: GNYNQNFZPTYOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.852851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5150723
• LogD (pH = 7.4): 2.5854685
• Log P: 2.5864353
• 摩尔折射率: 99.7904 cm^3
• 极化性: 36.97493 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.7
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4