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

• ChemBase编号: 843091
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(cc(sc1)CN(C(Cc1nccnc1)C)C)CN1CCCCC1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H28N4S/c1-16(10-18-12-20-6-7-21-18)22(2)14-19-11-17(15-24-19)13-23-8-4-3-5-9-23/h6-7,11-12,15-16H,3-5,8-10,13-14H2,1-2H3
• InChIKey: XMOBPLJGQQVCJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0564575
• LogD (pH = 7.4): 0.29208365
• Log P: 2.6434748
• 摩尔折射率: 101.0701 cm^3
• 极化性: 39.282738 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7