4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzamide

• ChemBase编号: 592543
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCN2CC(O)CCC2)cc1)C1CC1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H35N3O4/c28-20-3-1-13-26(17-20)14-2-12-25-23(29)18-6-8-21(9-7-18)31-22-10-15-27(16-11-22)24(30)19-4-5-19/h6-9,19-20,22,28H,1-5,10-17H2,(H,25,29)
• InChIKey: YMJUVRKUELNMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[3-(3-hydroxy-1-piperidinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.665093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2819536
• LogD (pH = 7.4): -0.5920954
• Log P: 0.7774544
• 摩尔折射率: 120.0058 cm^3
• 极化性: 46.32366 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -3.85
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8