2-(2-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 678676
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(ncc1)C1CCN(Cc2c(C#N)cccc2)CC1)CC(=O)N
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H21N5O/c19-11-15-3-1-2-4-16(15)12-22-8-5-14(6-9-22)18-21-7-10-23(18)13-17(20)24/h1-4,7,10,14H,5-6,8-9,12-13H2,(H2,20,24)
• InChIKey: LAZAOCOXPFTFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-{2-[1-(2-cyanobenzyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.845557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7601365
• LogD (pH = 7.4): 0.4133181
• Log P: 0.9397524
• 摩尔折射率: 92.3175 cm^3
• 极化性: 35.22251 Å^3
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.15
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 5