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

• ChemBase编号: 667204
• 分子式: C16H22ClN3S
• 平均质量: 323.88398
• 单一同位素质量: 323.1222964
• SMILES: c1(n(ccn1)C)CCC1N(Cc2sc(cc2)Cl)CCCC1
• Canonical SMILES: Clc1ccc(s1)CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C16H22ClN3S/c1-19-11-9-18-16(19)8-5-13-4-2-3-10-20(13)12-14-6-7-15(17)21-14/h6-7,9,11,13H,2-5,8,10,12H2,1H3
• InChIKey: NYTRQTARYSSQAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.418258
• LogD (pH = 7.4): 2.7449107
• Log P: 3.9362173
• 摩尔折射率: 88.513 cm^3
• 极化性: 34.525074 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: 2.98
• LOG S: -3.1
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5