1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 358005
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(CC(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H28N4OS/c1-14-18(26-15(2)22-14)12-19(25)23-9-6-17(7-10-23)20-21-8-11-24(20)13-16-4-3-5-16/h8,11,16-17H,3-7,9-10,12-13H2,1-2H3
• InChIKey: FLHHNWSENYMFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3379574
• LogD (pH = 7.4): 1.9896483
• Log P: 2.0201895
• 摩尔折射率: 103.6373 cm^3
• 极化性: 39.807407 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5