1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 412563
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(Sc2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C21H29N3OS/c1-15(2)20-22-11-14-24(20)17(4)21(25)23-12-9-18(10-13-23)26-19-8-6-5-7-16(19)3/h5-8,11,14-15,17-18H,9-10,12-13H2,1-4H3
• InChIKey: UOEHBEOWVQRCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• 别名: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9254744
• LogD (pH = 7.4): 3.7435505
• Log P: 3.8761609
• 摩尔折射率: 109.1652 cm^3
• 极化性: 42.20664 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: 3.97
• LOG S: -5.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5