5-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 658504
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)19(24)17-5-4-16(26-17)14-22-9-6-15(7-10-22)18-20-8-11-23(18)12-13-25-3/h4-5,8,11,15H,6-7,9-10,12-14H2,1-3H3
• InChIKey: CLORUFPJXOUTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.448317
• LogD (pH = 7.4): 0.023652151
• Log P: 0.6438802
• 摩尔折射率: 100.8728 cm^3
• 极化性: 38.050526 Å^3
• 极化表面积: 63.74 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: 0
• Log P: 0.09
• LOG S: -3.21
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 7