N-[3-(methylsulfanyl)phenyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 745043
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)Nc2cc(SC)ccc2)CC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H26N4OS/c1-14(2)23-12-9-20-18(23)15-7-10-22(11-8-15)19(24)21-16-5-4-6-17(13-16)25-3/h4-6,9,12-15H,7-8,10-11H2,1-3H3,(H,21,24)
• InChIKey: MUKGLKQXEAXOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)phenyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-(1-isopropylimidazol-2-yl)-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-(1-isopropyl-1H-imidazol-2-yl)-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.198097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5554042
• LogD (pH = 7.4): 3.1952698
• Log P: 3.224336
• 摩尔折射率: 105.4058 cm^3
• 极化性: 39.714657 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: 2.45
• LOG S: -3.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4