4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 413432
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCOC)CC1)Nc1c(OC)cccc1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H26N4O3/c1-25-14-13-22-12-9-20-18(22)15-7-10-23(11-8-15)19(24)21-16-5-3-4-6-17(16)26-2/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: MRNUMJWMNPFAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-(2-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.884962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9456746
• LogD (pH = 7.4): 1.5885761
• Log P: 1.618089
• 摩尔折射率: 100.9862 cm^3
• 极化性: 38.058697 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6