2-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 472935
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(OCC(=O)N2CCC(CC2)C)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-15-8-10-24(11-9-15)20(25)14-26-18-6-4-17(5-7-18)12-23(3)13-19-22-21-16(2)27-19/h4-7,15H,8-14H2,1-3H3
• InChIKey: WXMUNXLAELJEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
• 别名: N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-{4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}methanamine

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07694122
• LogD (pH = 7.4): 0.86907625
• Log P: 0.9148934
• 摩尔折射率: 104.7606 cm^3
• 极化性: 39.741714 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.79
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7