N3-[(4-hydroxyphenyl)methyl]-N3-(pyridin-4-ylmethyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 537717
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N(Cc1ccc(cc1)O)Cc1ccncc1)C1CN(C(=O)N)CCC1
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)C1CCCN(C1)C(=O)N)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O3/c21-20(27)23-11-1-2-17(14-23)19(26)24(13-16-7-9-22-10-8-16)12-15-3-5-18(25)6-4-15/h3-10,17,25H,1-2,11-14H2,(H2,21,27)
• InChIKey: RJSYLOGEBUCTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-hydroxyphenyl)methyl]-N3-(pyridin-4-ylmethyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(4-hydroxyphenyl)methyl]-N3-(pyridin-4-ylmethyl)piperidine-1,3-dicarboxamide
• 别名: N~3~-(4-hydroxybenzyl)-N~3~-(4-pyridinylmethyl)-1,3-piperidinedicarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -0.75
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.77100956
• LogD (pH = 7.4): 0.8755303
• Log P: 0.8806544
• 摩尔折射率: 101.8287 cm^3
• 极化性: 39.031837 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.488862
• 质子受体: 4