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

• ChemBase编号: 666956
• 分子式: C19H30N4S
• 平均质量: 346.5333
• 单一同位素质量: 346.21911798
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1sc(cc1)CN1CCCCC1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C19H30N4S/c1-15-19(16(2)22(4)20-15)14-21(3)12-17-8-9-18(24-17)13-23-10-6-5-7-11-23/h8-9H,5-7,10-14H2,1-4H3
• InChIKey: RRDZZDRCMPOHPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7590256
• LogD (pH = 7.4): 1.4263458
• Log P: 3.2349908
• 摩尔折射率: 115.2166 cm^3
• 极化性: 39.56034 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.93
• LOG S: -3.22
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6