4-(4-hydroxyphenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 783791
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(c1ccc(c2ccc(cc2)O)cc1)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C20H24N2O3/c23-18-9-7-16(8-10-18)15-3-5-17(6-4-15)20(25)21-11-13-22-12-1-2-19(24)14-22/h3-10,19,23-24H,1-2,11-14H2,(H,21,25)
• InChIKey: BAMYIWOILTWALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxyphenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-hydroxyphenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide
• 别名: 4'-hydroxy-N-[2-(3-hydroxy-1-piperidinyl)ethyl]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 9.839506
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.08900437
• LogD (pH = 7.4): 1.6396368
• Log P: 2.1853292
• 摩尔折射率: 98.6728 cm^3
• 极化性: 39.02347 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.46
• LOG S: -3.42
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5