1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 561540
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: N1(C(=O)CCc2cscc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)CCc1cscc1
• InChI: InChI=1S/C17H23N3OS/c21-17(5-4-15-7-12-22-13-15)20-9-2-1-3-16(20)6-10-19-11-8-18-14-19/h7-8,11-14,16H,1-6,9-10H2
• InChIKey: WVUIJFPVPNOKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[3-(3-thienyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8206066
• LogD (pH = 7.4): 2.284779
• Log P: 2.353434
• 摩尔折射率: 89.3061 cm^3
• 极化性: 34.28284 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6