N-[3-(4-hydroxyphenyl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 546365
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1ccc(cc1)O)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C20H23N3O3/c24-18-5-3-15(4-6-18)2-1-9-22-20(26)17-12-19(25)23(14-17)13-16-7-10-21-11-8-16/h3-8,10-11,17,24H,1-2,9,12-14H2,(H,22,26)
• InChIKey: SYHQNBYBWXLQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-hydroxyphenyl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(4-hydroxyphenyl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(4-hydroxyphenyl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.505624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9907441
• LogD (pH = 7.4): 1.0953985
• Log P: 1.1003906
• 摩尔折射率: 98.3646 cm^3
• 极化性: 37.890316 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.27
• LOG S: -1.44
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7