4-(1-ethyl-1H-imidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 699105
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC)CC1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C18H24N4O2/c1-3-21-12-9-19-17(21)14-7-10-22(11-8-14)18(23)20-15-5-4-6-16(13-15)24-2/h4-6,9,12-14H,3,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: KYIFJUCNBUYMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-N-(3-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.006293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3393662
• LogD (pH = 7.4): 1.9910705
• Log P: 2.0218725
• 摩尔折射率: 94.6913 cm^3
• 极化性: 35.511658 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4