3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine

• ChemBase编号: 732477
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)scc2c1CCCC2
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C20H27N3O2S/c1-25-12-11-22-10-8-21-19(22)15-6-4-9-23(13-15)20(24)18-17-7-3-2-5-16(17)14-26-18/h8,10,14-15H,2-7,9,11-13H2,1H3
• InChIKey: ZYYIZUYQXUPTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5846763
• LogD (pH = 7.4): 3.215458
• Log P: 3.2432787
• 摩尔折射率: 104.2798 cm^3
• 极化性: 39.34212 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5