4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[5-(morpholin-4-yl)pentyl]benzamide

• ChemBase编号: 319197
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCCCN2CCOCC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCCCCN1CCOCC1)C1CC1
• InChI: InChI=1S/C25H37N3O4/c29-24(26-12-2-1-3-13-27-16-18-31-19-17-27)20-6-8-22(9-7-20)32-23-10-14-28(15-11-23)25(30)21-4-5-21/h6-9,21,23H,1-5,10-19H2,(H,26,29)
• InChIKey: VQSQLKROSHCPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[5-(morpholin-4-yl)pentyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[5-(morpholin-4-yl)pentyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[5-(4-morpholinyl)pentyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.064351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45809743
• LogD (pH = 7.4): 1.25366
• Log P: 1.7454227
• 摩尔折射率: 124.8224 cm^3
• 极化性: 48.233646 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.95
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10