2-{4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 775212
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1(c(ncc1)C1CCN(CC(=O)NCc2occc2)CC1)CC(=O)N
• Canonical SMILES: O=C(CN1CCC(CC1)c1nccn1CC(=O)N)NCc1ccco1
• InChI: InChI=1S/C17H23N5O3/c18-15(23)11-22-8-5-19-17(22)13-3-6-21(7-4-13)12-16(24)20-10-14-2-1-9-25-14/h1-2,5,8-9,13H,3-4,6-7,10-12H2,(H2,18,23)(H,20,24)
• InChIKey: YSZQAELOHWSCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{4-[1-(carbamoylmethyl)imidazol-2-yl]piperidin-1-yl}-N-(furan-2-ylmethyl)acetamide
• 别名: 2-{4-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.186475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2880063
• LogD (pH = 7.4): -1.2094202
• Log P: -0.96138036
• 摩尔折射率: 91.7903 cm^3
• 极化性: 35.202446 Å^3
• 极化表面积: 106.39 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: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.36
• 极化表面积: 106.39 Å^2
• 可自由旋转的化学键: 7