2-{2-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 826249
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2Cc3c(CC2)cccc3)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O2/c22-19(26)14-25-12-9-23-20(25)16-7-10-24(11-8-16)21(27)18-6-5-15-3-1-2-4-17(15)13-18/h1-4,9,12,16,18H,5-8,10-11,13-14H2,(H2,22,26)
• InChIKey: BQHZVUQKHSETMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8140729
• LogD (pH = 7.4): 1.431548
• Log P: 1.4576677
• 摩尔折射率: 103.3909 cm^3
• 极化性: 39.791504 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.05
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4