N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 468371
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(NC1(CC1)Cc1cc(ccc1)C)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C22H27N3O2/c1-17-4-2-5-18(14-17)15-22(7-8-22)24-21(26)20(19-6-3-9-23-16-19)25-10-12-27-13-11-25/h2-6,9,14,16,20H,7-8,10-13,15H2,1H3,(H,24,26)
• InChIKey: KBTDUNZZUVJSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(3-methylbenzyl)cyclopropyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.3583975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3607926
• LogD (pH = 7.4): 2.4989636
• Log P: 2.5010316
• 摩尔折射率: 105.5767 cm^3
• 极化性: 41.16964 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.39
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6