methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 631042
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: n1c(cc([nH]1)C)CN(Cc1scc(c1)CN1CCCCC1)C
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCCC1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C17H26N4S/c1-14-8-16(19-18-14)11-20(2)12-17-9-15(13-22-17)10-21-6-4-3-5-7-21/h8-9,13H,3-7,10-12H2,1-2H3,(H,18,19)
• InChIKey: PVKPELJCLJMQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.485283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0859272
• LogD (pH = 7.4): 1.5832742
• Log P: 2.9289773
• 摩尔折射率: 95.1028 cm^3
• 极化性: 36.034706 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.75
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6