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

• ChemBase编号: 483271
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2c(ncs2)C)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCc1scnc1C
• InChI: InChI=1S/C20H28N4OS/c1-15-18(26-14-22-15)5-6-19(25)23-10-7-17(8-11-23)20-21-9-12-24(20)13-16-3-2-4-16/h9,12,14,16-17H,2-8,10-11,13H2,1H3
• InChIKey: JAYKFEBIZWJAPR-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}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.661008
• LogD (pH = 7.4): 2.3111718
• Log P: 2.3416936
• 摩尔折射率: 103.9516 cm^3
• 极化性: 39.88789 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6