1-(furan-2-ylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 854535
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-13-9-18-16(19-13)12-20(2)17(22)14-5-3-7-21(10-14)11-15-6-4-8-23-15/h4,6,8-9,14H,3,5,7,10-12H2,1-2H3,(H,18,19)
• InChIKey: GFTPLPMIRKHZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.99956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8445587
• LogD (pH = 7.4): -0.61114204
• Log P: 0.65485656
• 摩尔折射率: 88.321 cm^3
• 极化性: 33.95094 Å^3
• 极化表面积: 65.37 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: 0.55
• LOG S: -1.98
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5