2-{[1-(3-hydroxybutyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 353608
• 分子式: C20H32N2O5
• 平均质量: 380.47848
• 单一同位素质量: 380.23112213
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CCC(O)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CCC(O)C)OC
• InChI: InChI=1S/C20H32N2O5/c1-15(23)6-10-22-11-7-16(8-12-22)27-19-14-17(26-3)4-5-18(19)20(24)21-9-13-25-2/h4-5,14-16,23H,6-13H2,1-3H3,(H,21,24)
• InChIKey: OOSJUFQFWVDFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-hydroxybutyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-{[1-(3-hydroxybutyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(3-hydroxybutyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.182453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5553777
• LogD (pH = 7.4): -0.86283815
• Log P: 0.498483
• 摩尔折射率: 105.0306 cm^3
• 极化性: 40.5858 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.91
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8