N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 379965
• 分子式: C23H35N3O5
• 平均质量: 433.5411
• 单一同位素质量: 433.25767124
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCCN2CC(O)CCC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCN1CCCC(C1)O
• InChI: InChI=1S/C23H35N3O5/c1-30-16-10-22(28)26-13-8-21(9-14-26)31-20-6-4-18(5-7-20)23(29)24-11-15-25-12-2-3-19(27)17-25/h4-7,19,21,27H,2-3,8-17H2,1H3,(H,24,29)
• InChIKey: IHWZYXFYBLVLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(3-hydroxy-1-piperidinyl)ethyl]-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.658156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2748106
• LogD (pH = 7.4): -0.5443927
• Log P: 5.89616E-4
• 摩尔折射率: 118.894 cm^3
• 极化性: 45.920635 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.89
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8