dimethyl({2-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}methyl)amine

• ChemBase编号: 539357
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c(CN(C)C)cccc2)ncc1
• Canonical SMILES: CN(Cc1ccccc1c1nccc(c1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C20H26N4O/c1-22(2)15-17-6-4-5-7-18(17)19-14-16(8-9-21-19)20(25)24-12-10-23(3)11-13-24/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: XOGNURZKSTVOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({2-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(2-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7352042
• LogD (pH = 7.4): -0.111183874
• Log P: 1.8751578
• 摩尔折射率: 102.1299 cm^3
• 极化性: 40.309586 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.31
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4