1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 519418
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1c(c[nH]c1CCCC)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C24H30N4O2/c1-2-3-8-23-25-15-21(26-23)17-28-13-4-6-19(16-28)24(29)27-20-11-9-18(10-12-20)22-7-5-14-30-22/h5,7,9-12,14-15,19H,2-4,6,8,13,16-17H2,1H3,(H,25,26)(H,27,29)
• InChIKey: ORMGZOBYMAFDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(2-furyl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1231785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8986467
• LogD (pH = 7.4): 3.4954264
• Log P: 3.9611742
• 摩尔折射率: 119.3352 cm^3
• 极化性: 46.735725 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 4.77
• LOG S: -5.71
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6