N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 596355
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(NCC(c1ccc(cc1)O)O)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)c1ccc(cc1)CN1CCCC1)O
• InChI: InChI=1S/C20H24N2O3/c23-18-9-7-16(8-10-18)19(24)13-21-20(25)17-5-3-15(4-6-17)14-22-11-1-2-12-22/h3-10,19,23-24H,1-2,11-14H2,(H,21,25)
• InChIKey: SRLLUTZGMZEYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.62183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0533242
• LogD (pH = 7.4): 0.49805552
• Log P: 1.7193606
• 摩尔折射率: 98.6728 cm^3
• 极化性: 37.655037 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.19
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6