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

• ChemBase编号: 486513
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1cn(cc1)CC1CN(Cc2cc(OCC(=O)N)ccc2)CCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H24N4O2/c19-18(23)13-24-17-5-1-3-15(9-17)10-21-7-2-4-16(11-21)12-22-8-6-20-14-22/h1,3,5-6,8-9,14,16H,2,4,7,10-13H2,(H2,19,23)
• InChIKey: CFUJEEISPUYLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[3-(1H-imidazol-1-ylmethyl)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): -2.6090975
• LogD (pH = 7.4): -0.7286001
• Log P: 0.845258
• 摩尔折射率: 93.0624 cm^3
• 极化性: 35.909256 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: 0.59
• LOG S: -2.1
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7