2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 768878
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(C2CN(C(=O)CSCC3CC3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CSCC1CC1
• InChI: InChI=1S/C17H27N3O2S/c1-22-10-9-19-8-6-18-17(19)15-3-2-7-20(11-15)16(21)13-23-12-14-4-5-14/h6,8,14-15H,2-5,7,9-13H2,1H3
• InChIKey: GELWYGDNRWSINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-3-[1-(2-methoxyethyl)-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): 0.6557381
• LogD (pH = 7.4): 1.2865217
• Log P: 1.3143426
• 摩尔折射率: 93.7086 cm^3
• 极化性: 36.35891 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8