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

• ChemBase编号: 717202
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSCC2CC2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CSCC1CC1
• InChI: InChI=1S/C18H24N4OS2/c23-17(12-24-10-14-1-2-14)21-6-3-15(4-7-21)18-19-5-8-22(18)9-16-11-25-13-20-16/h5,8,11,13-15H,1-4,6-7,9-10,12H2
• InChIKey: FSRXITPIQKTNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-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): 1.0150893
• LogD (pH = 7.4): 1.6427554
• Log P: 1.6701485
• 摩尔折射率: 102.1179 cm^3
• 极化性: 39.359238 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: 1.41
• LOG S: -3.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7