3-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)propanamide

• ChemBase编号: 652854
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(CCC(=O)N)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)CCC(=O)N
• InChI: InChI=1S/C17H24N2O3/c18-16(21)8-7-14-2-1-9-19(11-14)17(22)10-13-3-5-15(12-20)6-4-13/h3-6,14,20H,1-2,7-12H2,(H2,18,21)
• InChIKey: MVSLZOLCROXJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)propanamide
• 别名: 3-(1-{[4-(hydroxymethyl)phenyl]acetyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.986288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4613456
• LogD (pH = 7.4): 0.46134576
• Log P: 0.46134576
• 摩尔折射率: 85.1003 cm^3
• 极化性: 32.890587 Å^3
• 极化表面积: 83.63 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: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.67
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 6