3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 637870
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCc1c(nccc1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1cccnc1O
• InChI: InChI=1S/C20H25N3O4/c1-27-17-7-2-5-15(11-17)13-23-10-4-8-20(26,19(23)25)14-21-12-16-6-3-9-22-18(16)24/h2-3,5-7,9,11,21,26H,4,8,10,12-14H2,1H3,(H,22,24)
• InChIKey: ZBOOPHQIFQGREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 10.432038
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7007042
• LogD (pH = 7.4): -0.17017058
• Log P: 1.1315457
• 摩尔折射率: 101.7628 cm^3
• 极化性: 39.512653 Å^3
• 极化表面积: 94.92 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: 3
• Log P: -0.62
• LOG S: -2.69
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7