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

• ChemBase编号: 381410
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCc1scnc1C
• InChI: InChI=1S/C20H28N4OS/c1-15-18(26-14-22-15)7-8-19(25)23-10-3-6-17(13-23)20-21-9-11-24(20)12-16-4-2-5-16/h9,11,14,16-17H,2-8,10,12-13H2,1H3
• InChIKey: RFYATHHSJQXFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[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-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 3-[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): 1.8306283
• LogD (pH = 7.4): 2.4688132
• Log P: 2.497601
• 摩尔折射率: 103.7976 cm^3
• 极化性: 39.8878 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: 2.29
• LOG S: -3.87
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6