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

• ChemBase编号: 530371
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H28N4O2S/c1-13(2)18-21-14(3)16(26-18)19(24)23-8-5-6-15(12-23)17-20-7-9-22(17)10-11-25-4/h7,9,13,15H,5-6,8,10-12H2,1-4H3
• InChIKey: UVTMFRBSBLDJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 1-[(2-isopropyl-4-methyl-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): 1.5086749
• LogD (pH = 7.4): 2.1395109
• Log P: 2.1673324
• 摩尔折射率: 103.1338 cm^3
• 极化性: 39.21422 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.68
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6