2-chloro-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-(piperidine-1-carbonyl)aniline

• ChemBase编号: 437304
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: C(=O)(N1CCCCC1)c1cc(NCc2nc(c[nH]2)C)c(cc1)Cl
• Canonical SMILES: Cc1c[nH]c(n1)CNc1cc(ccc1Cl)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H21ClN4O/c1-12-10-20-16(21-12)11-19-15-9-13(5-6-14(15)18)17(23)22-7-3-2-4-8-22/h5-6,9-10,19H,2-4,7-8,11H2,1H3,(H,20,21)
• InChIKey: RBFYNKZIEJNLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-(piperidine-1-carbonyl)aniline
• IUPAC传统名: 2-chloro-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-(piperidine-1-carbonyl)aniline
• 别名: 2-chloro-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-(1-piperidinylcarbonyl)aniline

理论计算性质

JChem

• Acid pKa: 14.007779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.37508
• LogD (pH = 7.4): 1.9894106
• Log P: 2.008967
• 摩尔折射率: 93.5563 cm^3
• 极化性: 34.681496 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.54
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4