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

• ChemBase编号: 605666
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(c1ncc[nH]1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1ncc[nH]1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H30N4O2/c1-3-25(21(26)20-22-10-11-23-20)16-18-7-5-12-24(15-18)13-9-17-6-4-8-19(14-17)27-2/h4,6,8,10-11,14,18H,3,5,7,9,12-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: KFHHPXUVXVUCLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.871355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8622835
• LogD (pH = 7.4): 0.7857458
• Log P: 1.9709913
• 摩尔折射率: 108.1115 cm^3
• 极化性: 41.233578 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8