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

• ChemBase编号: 855930
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C19H26N4OS/c1-13-17(25-14(2)21-13)19(24)23-9-4-7-16(12-23)18-20-8-10-22(18)11-15-5-3-6-15/h8,10,15-16H,3-7,9,11-12H2,1-2H3
• InChIKey: YBTKESMIRCUQBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.04

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5292051
• LogD (pH = 7.4): 2.1671472
• Log P: 2.1959317
• 摩尔折射率: 99.4319 cm^3
• 极化性: 37.77681 Å^3
• 极化表面积: 51.02 Å^2