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

• ChemBase编号: 512133
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)c(nc(s1)C)C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-15(24-13(2)19-12)17(22)21-7-4-5-14(11-21)16-18-6-8-20(16)9-10-23-3/h6,8,14H,4-5,7,9-11H2,1-3H3
• InChIKey: HKOMUHIZIRYFPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26511833
• LogD (pH = 7.4): 0.89598835
• Log P: 0.92381024
• 摩尔折射率: 93.9324 cm^3
• 极化性: 35.547558 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.03
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5