5-({3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 554742
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(Cc2oc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-21(2)18(25)15-6-5-14(26-15)11-22-8-3-4-13(10-22)17-20-7-9-23(17)12-16(19)24/h5-7,9,13H,3-4,8,10-12H2,1-2H3,(H2,19,24)
• InChIKey: BAXPOQOLBNTRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({3-[1-(carbamoylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-({3-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 15.454196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5604796
• LogD (pH = 7.4): -1.261568
• Log P: -0.48219612
• 摩尔折射率: 97.5821 cm^3
• 极化性: 36.830967 Å^3
• 极化表面积: 97.6 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: -1.13
• LOG S: -2.17
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 6