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

• ChemBase编号: 456328
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2cc(SC)ccc2)CC1)CC1CC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H26N4OS/c1-26-18-4-2-3-17(13-18)22-20(25)23-10-7-16(8-11-23)19-21-9-12-24(19)14-15-5-6-15/h2-4,9,12-13,15-16H,5-8,10-11,14H2,1H3,(H,22,25)
• InChIKey: DGQXEOAEZPSCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-[1-(cyclopropylmethyl)-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): 2.5511782
• LogD (pH = 7.4): 3.201012
• Log P: 3.2315302
• 摩尔折射率: 108.1804 cm^3
• 极化性: 40.827927 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5