3-[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]propane-1,2-diol

• ChemBase编号: 650883
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c1(cscc1)CN(Cc1cnccc1)CC(O)CO
• Canonical SMILES: OCC(CN(Cc1cscc1)Cc1cccnc1)O
• InChI: InChI=1S/C14H18N2O2S/c17-10-14(18)9-16(8-13-3-5-19-11-13)7-12-2-1-4-15-6-12/h1-6,11,14,17-18H,7-10H2
• InChIKey: QSBLPNDXJPTJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]propane-1,2-diol
• IUPAC传统名: 3-[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]propane-1,2-diol
• 别名: 3-[(pyridin-3-ylmethyl)(3-thienylmethyl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.996572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0818355
• LogD (pH = 7.4): 0.54373163
• Log P: 0.88144827
• 摩尔折射率: 76.417 cm^3
• 极化性: 29.645046 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 1.18
• LOG S: 0.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7