methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 583628
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: s1c(ccc1CN(CCn1nccc1)C)CN1CCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C17H26N4S/c1-19(12-13-21-11-5-8-18-21)14-16-6-7-17(22-16)15-20-9-3-2-4-10-20/h5-8,11H,2-4,9-10,12-15H2,1H3
• InChIKey: FAZKFPLMHAHSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-methyl-N-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3562903
• LogD (pH = 7.4): 0.9506595
• Log P: 2.9813073
• 摩尔折射率: 104.9518 cm^3
• 极化性: 36.038628 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.69
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7