2-{[(6-methoxypyridin-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 366801
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: N(Cc1cscc1)(Cc1cnc(cc1)OC)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1ccc(nc1)OC)CO
• InChI: InChI=1S/C16H22N2O2S/c1-3-15(11-19)18(10-14-6-7-21-12-14)9-13-4-5-16(20-2)17-8-13/h4-8,12,15,19H,3,9-11H2,1-2H3
• InChIKey: UERZASFFCWUDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-methoxypyridin-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(6-methoxypyridin-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(6-methoxypyridin-3-yl)methyl](3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30264542
• LogD (pH = 7.4): 2.0758028
• Log P: 2.887667
• 摩尔折射率: 86.174 cm^3
• 极化性: 33.38355 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.97
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8