N-[(4-hydroxyphenyl)methyl]-3-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 490645
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCCC1)CCC(=O)N(Cc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)CCN1CCCCC1=O)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c25-19-8-6-17(7-9-19)15-24(16-18-4-3-11-22-14-18)21(27)10-13-23-12-2-1-5-20(23)26/h3-4,6-9,11,14,25H,1-2,5,10,12-13,15-16H2
• InChIKey: LZRIOPJHTMXXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-3-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-3-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-(4-hydroxybenzyl)-3-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.488857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2994428
• LogD (pH = 7.4): 1.3672354
• Log P: 1.3717495
• 摩尔折射率: 103.2044 cm^3
• 极化性: 39.72775 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -0.67
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7