1-[(5-chlorothiophen-2-yl)methyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 835820
• 分子式: C15H20ClN3S
• 平均质量: 309.8574
• 单一同位素质量: 309.10664634
• SMILES: N1(Cc2sc(cc2)Cl)C(CCn2cncc2)CCCC1
• Canonical SMILES: Clc1ccc(s1)CN1CCCCC1CCn1ccnc1
• InChI: InChI=1S/C15H20ClN3S/c16-15-5-4-14(20-15)11-19-8-2-1-3-13(19)6-9-18-10-7-17-12-18/h4-5,7,10,12-13H,1-3,6,8-9,11H2
• InChIKey: ARPNQHLZWSEHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-2-[2-(imidazol-1-yl)ethyl]piperidine
• 别名: 1-[(5-chloro-2-thienyl)methyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.38429272
• LogD (pH = 7.4): 2.3545291
• Log P: 3.4745843
• 摩尔折射率: 84.0734 cm^3
• 极化性: 32.763454 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.93
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5