1-(5-methylthiophene-2-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 736409
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2sc(cc2)C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N4OS2/c1-13-2-3-16(25-13)18(23)21-7-4-14(5-8-21)17-19-6-9-22(17)10-15-11-24-12-20-15/h2-3,6,9,11-12,14H,4-5,7-8,10H2,1H3
• InChIKey: WTNSVCCMBVEGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylthiophene-2-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-methylthiophene-2-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(5-methyl-2-thienyl)carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.137632
• LogD (pH = 7.4): 2.7652981
• Log P: 2.7926912
• 摩尔折射率: 100.2632 cm^3
• 极化性: 37.64838 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4