1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 373521
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C21H29N3O2S/c1-26-13-12-23-11-9-22-20(23)17-7-5-10-24(15-17)21(25)19-14-16-6-3-2-4-8-18(16)27-19/h9,11,14,17H,2-8,10,12-13,15H2,1H3
• InChIKey: YIWMNVAFLJLKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1616845
• LogD (pH = 7.4): 3.7924662
• Log P: 3.8202868
• 摩尔折射率: 108.8189 cm^3
• 极化性: 41.182583 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: 3.2
• LOG S: -4.76
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5