N,N-dimethyl-3-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]aniline

• ChemBase编号: 611526
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2cc(N(C)C)ccc2)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H24N4O/c1-21(2)17-6-4-5-15(13-17)18-14-16(7-8-20-18)19(24)23-11-9-22(3)10-12-23/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: IKHXLGJXYSSBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]aniline
• IUPAC传统名: N,N-dimethyl-3-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]aniline
• 别名: N,N-dimethyl-3-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6679219
• LogD (pH = 7.4): 1.9498094
• Log P: 2.041805
• 摩尔折射率: 98.0158 cm^3
• 极化性: 38.066574 Å^3
• 极化表面积: 39.68 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: 1.1
• LOG S: -2.5
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3