N,N-diethyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}aniline

• ChemBase编号: 327021
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1CCN(CC1)Cc1ncccc1C)CC
• InChI: InChI=1S/C22H30N4O/c1-4-25(5-2)20-10-8-19(9-11-20)22(27)26-15-13-24(14-16-26)17-21-18(3)7-6-12-23-21/h6-12H,4-5,13-17H2,1-3H3
• InChIKey: SXGMAOZLKPIGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}aniline
• IUPAC传统名: N,N-diethyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}aniline
• 别名: N,N-diethyl-4-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5076776
• LogD (pH = 7.4): 3.0292306
• Log P: 3.0417116
• 摩尔折射率: 111.8804 cm^3
• 极化性: 42.13586 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.57
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6