3-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 705737
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C21H30N2O4/c24-18-4-1-3-17(13-18)14-21(26)23-10-8-16(9-11-23)6-7-20(25)22-15-19-5-2-12-27-19/h1,3-4,13,16,19,24H,2,5-12,14-15H2,(H,22,25)
• InChIKey: WLEAPIQCTILZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(3-hydroxyphenyl)acetyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4893916
• LogD (pH = 7.4): 1.4855045
• Log P: 1.4894416
• 摩尔折射率: 103.4937 cm^3
• 极化性: 40.21835 Å^3
• 极化表面积: 78.87 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: 0.4
• LOG S: -1.69
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7