1-[2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 704698
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(nnc(o1)C)CN(Cc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(CN1CCCCC1)O)Cc1nnc(o1)C
• InChI: InChI=1S/C20H30N4O3/c1-16-21-22-20(27-16)14-23(2)12-17-8-4-5-9-19(17)26-15-18(25)13-24-10-6-3-7-11-24/h4-5,8-9,18,25H,3,6-7,10-15H2,1-2H3
• InChIKey: DKEVBAFCGAWQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7295368
• LogD (pH = 7.4): -0.5279915
• Log P: 0.897791
• 摩尔折射率: 106.4934 cm^3
• 极化性: 40.67143 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.24
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 9