1-(2-{4-[(4-cyanophenyl)methyl]morpholin-3-yl}acetamido)cyclopentane-1-carboxamide

• ChemBase编号: 781355
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(CC(=O)NC2(C(=O)N)CCCC2)COCC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCOCC1CC(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C20H26N4O3/c21-12-15-3-5-16(6-4-15)13-24-9-10-27-14-17(24)11-18(25)23-20(19(22)26)7-1-2-8-20/h3-6,17H,1-2,7-11,13-14H2,(H2,22,26)(H,23,25)
• InChIKey: BRUGLDVQYQKIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-cyanophenyl)methyl]morpholin-3-yl}acetamido)cyclopentane-1-carboxamide
• IUPAC传统名: 1-(2-{4-[(4-cyanophenyl)methyl]morpholin-3-yl}acetamido)cyclopentane-1-carboxamide
• 别名: 1-({[4-(4-cyanobenzyl)-3-morpholinyl]acetyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.6413965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16711779
• LogD (pH = 7.4): 0.9286313
• Log P: 0.9976246
• 摩尔折射率: 100.9297 cm^3
• 极化性: 39.28937 Å^3
• 极化表面积: 108.45 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: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.84
• 极化表面积: 108.45 Å^2
• 可自由旋转的化学键: 6