3-{[(6-methoxypyridin-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol

• ChemBase编号: 552854
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: s1c(ccc1C)CN(Cc1cnc(cc1)OC)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(nc1)OC
• InChI: InChI=1S/C16H22N2O2S/c1-13-4-6-15(21-13)12-18(8-3-9-19)11-14-5-7-16(20-2)17-10-14/h4-7,10,19H,3,8-9,11-12H2,1-2H3
• InChIKey: IMQYZCQLPIGSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6-methoxypyridin-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• IUPAC传统名: 3-{[(6-methoxypyridin-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• 别名: 3-{[(6-methoxypyridin-3-yl)methyl][(5-methyl-2-thienyl)methyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13372281
• LogD (pH = 7.4): 1.9077792
• Log P: 2.7868295
• 摩尔折射率: 86.937 cm^3
• 极化性: 33.306377 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: 2.97
• LOG S: -2.96
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8