2-[(cyclopropylmethyl)sulfanyl]-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 676071
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(C(=O)CSCC2CC2)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CSCC1CC1
• InChI: InChI=1S/C17H27N3OS/c1-14-18-8-11-19(14)10-7-16-4-2-3-9-20(16)17(21)13-22-12-15-5-6-15/h8,11,15-16H,2-7,9-10,12-13H2,1H3
• InChIKey: SBLFSKXZSUWOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.69465244
• LogD (pH = 7.4): 1.462578
• Log P: 1.7075223
• 摩尔折射率: 91.7895 cm^3
• 极化性: 35.660812 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7