1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 446764
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H19N5OS2/c1-12-20-15(10-25-12)17(23)21-5-2-13(3-6-21)16-18-4-7-22(16)8-14-9-24-11-19-14/h4,7,9-11,13H,2-3,5-6,8H2,1H3
• InChIKey: HNPHRADAYPEZCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-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): 0.74659467
• LogD (pH = 7.4): 1.3742638
• Log P: 1.4016569
• 摩尔折射率: 97.5941 cm^3
• 极化性: 36.80432 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.77
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4