2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 366921
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CSCC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CSCC1CC1
• InChI: InChI=1S/C18H24N4OS2/c23-17(12-24-10-14-3-4-14)21-6-1-2-15(8-21)18-19-5-7-22(18)9-16-11-25-13-20-16/h5,7,11,13-15H,1-4,6,8-10,12H2
• InChIKey: AOXVWFFWHCTTFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-3-[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): 1.1849988
• LogD (pH = 7.4): 1.8002259
• Log P: 1.8260559
• 摩尔折射率: 101.9639 cm^3
• 极化性: 39.35915 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7