N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 480410
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-2-21-9-7-18-16(21)13-20-8-3-5-14(12-20)11-19-17(22)15-6-4-10-23-15/h4,6-7,9-10,14H,2-3,5,8,11-13H2,1H3,(H,19,22)
• InChIKey: ZNIUGESHSJHXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67034906
• LogD (pH = 7.4): 0.6985431
• Log P: 0.89642596
• 摩尔折射率: 89.134 cm^3
• 极化性: 33.742188 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -3.15
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5