4-[1-(propan-2-yl)-1H-imidazol-2-yl]-N-[4-(propan-2-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 638101
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)Nc2ccc(cc2)C(C)C)CC1
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)N1CCC(CC1)c1nccn1C(C)C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)17-5-7-19(8-6-17)23-21(26)24-12-9-18(10-13-24)20-22-11-14-25(20)16(3)4/h5-8,11,14-16,18H,9-10,12-13H2,1-4H3,(H,23,26)
• InChIKey: PBRISXBZIUKEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(propan-2-yl)-1H-imidazol-2-yl]-N-[4-(propan-2-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(1-isopropylimidazol-2-yl)-N-(4-isopropylphenyl)piperidine-1-carboxamide
• 别名: 4-(1-isopropyl-1H-imidazol-2-yl)-N-(4-isopropylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732862
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1721961
• LogD (pH = 7.4): 3.8120623
• Log P: 3.8411279
• 摩尔折射率: 106.8377 cm^3
• 极化性: 40.278343 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4