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

• ChemBase编号: 425693
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCN2CCOCC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCCN1CCOCC1)C1CC1
• InChI: InChI=1S/C23H33N3O4/c27-22(24-10-1-11-25-14-16-29-17-15-25)18-4-6-20(7-5-18)30-21-8-12-26(13-9-21)23(28)19-2-3-19/h4-7,19,21H,1-3,8-17H2,(H,24,27)
• InChIKey: MRNGZWFFLQHQGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7216074
• LogD (pH = 7.4): 0.63922197
• Log P: 0.78349143
• 摩尔折射率: 115.5768 cm^3
• 极化性: 44.557335 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.68
• LOG S: -3.15
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8