2-[3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 413450
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H26N4O2/c1-15-21-7-10-23(15)13-16-5-8-22(9-6-16)12-17-3-2-4-18(11-17)25-14-19(20)24/h2-4,7,10-11,16H,5-6,8-9,12-14H2,1H3,(H2,20,24)
• InChIKey: KEZYPCARCXJFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-[3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.025809
• LogD (pH = 7.4): -0.6407959
• Log P: 0.92676604
• 摩尔折射率: 97.6019 cm^3
• 极化性: 37.672688 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7