3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidine

• ChemBase编号: 319328
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H30N4OS/c1-14(2)20-23-15(3)18(27-20)21(26)25-10-5-8-17(13-25)19-22-9-11-24(19)12-16-6-4-7-16/h9,11,14,16-17H,4-8,10,12-13H2,1-3H3
• InChIKey: FJUBETPPFOJTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7727616
• LogD (pH = 7.4): 3.4106698
• Log P: 3.4394538
• 摩尔折射率: 108.6333 cm^3
• 极化性: 41.450993 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: 2.31
• LOG S: -3.99
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5