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

• ChemBase编号: 404038
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)n(ccn1)C
• Canonical SMILES: CCN(C(=O)c1nccn1C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H29FN4O/c1-3-26(21(27)20-23-10-13-24(20)2)16-18-7-5-11-25(15-18)12-9-17-6-4-8-19(22)14-17/h4,6,8,10,13-14,18H,3,5,7,9,11-12,15-16H2,1-2H3
• InChIKey: JBYWDNYKKXUGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methylimidazole-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15920138
• LogD (pH = 7.4): 1.5732617
• Log P: 2.795597
• 摩尔折射率: 106.7614 cm^3
• 极化性: 40.13492 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7