N-(5-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2-methylphenyl)cyclopropanecarboxamide

• ChemBase编号: 693953
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C22H28N4O2/c1-16-5-6-18(14-20(16)24-21(27)17-7-8-17)22(28)26-11-3-2-4-19(26)9-12-25-13-10-23-15-25/h5-6,10,13-15,17,19H,2-4,7-9,11-12H2,1H3,(H,24,27)
• InChIKey: ZPFQLFDSQJAGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2-methylphenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(5-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2-methylphenyl)cyclopropanecarboxamide
• 别名: N-[5-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}carbonyl)-2-methylphenyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.791057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1463587
• LogD (pH = 7.4): 2.610531
• Log P: 2.679186
• 摩尔折射率: 110.8513 cm^3
• 极化性: 41.33129 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.69
• LOG S: -3.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6