methyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 530321
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(cc(sc1)CN(Cc1nccnc1)C)CN1CCCCC1
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCCC1)Cc1cnccn1
• InChI: InChI=1S/C17H24N4S/c1-20(12-16-10-18-5-6-19-16)13-17-9-15(14-22-17)11-21-7-3-2-4-8-21/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3
• InChIKey: FYSLOJSJWVNCIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7170117
• LogD (pH = 7.4): 0.6728408
• Log P: 1.989887
• 摩尔折射率: 91.9519 cm^3
• 极化性: 35.671127 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.83
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6