4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 509442
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(SC)cc2)CC1)CC1CC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25N3OS/c1-25-18-6-4-17(5-7-18)20(24)22-11-8-16(9-12-22)19-21-10-13-23(19)14-15-2-3-15/h4-7,10,13,15-16H,2-3,8-9,11-12,14H2,1H3
• InChIKey: GRHBDUOEKNVARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(methylthio)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4976535
• LogD (pH = 7.4): 3.147488
• Log P: 3.1780057
• 摩尔折射率: 103.7191 cm^3
• 极化性: 39.486515 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.32
• LOG S: -3.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5