N-cyclopropyl-3-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 392674
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H26N4O2/c26-19(24-18-5-6-18)7-4-15-8-12-25(13-9-15)21(27)17-3-1-2-16(14-17)20-22-10-11-23-20/h1-3,10-11,14-15,18H,4-9,12-13H2,(H,22,23)(H,24,26)
• InChIKey: GOKRUDKGFIXMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[3-(1H-imidazol-2-yl)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.623423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1018028
• LogD (pH = 7.4): 1.7376136
• Log P: 1.7661172
• 摩尔折射率: 114.4743 cm^3
• 极化性: 40.246017 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.91
• LOG S: -5.03
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6