1-[(4-methylphenyl)amino]-N-[3-(morpholin-4-yl)propyl]cyclopentane-1-carboxamide

• ChemBase编号: 853966
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)NCCCN2CCOCC2)(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)Nc1ccc(cc1)C)NCCCN1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-17-5-7-18(8-6-17)22-20(9-2-3-10-20)19(24)21-11-4-12-23-13-15-25-16-14-23/h5-8,22H,2-4,9-16H2,1H3,(H,21,24)
• InChIKey: NIMUYIJIOXZALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)amino]-N-[3-(morpholin-4-yl)propyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)amino]-N-[3-(morpholin-4-yl)propyl]cyclopentane-1-carboxamide
• 别名: 1-[(4-methylphenyl)amino]-N-(3-morpholin-4-ylpropyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.78919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.783509
• LogD (pH = 7.4): 2.1504478
• Log P: 2.2971148
• 摩尔折射率: 102.5085 cm^3
• 极化性: 39.142242 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.41
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7