3-{[1-(hydroxymethyl)cyclopentyl]amino}-N-(1-phenylethyl)propanamide

• ChemBase编号: 644162
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N(C(=O)CCNC1(CO)CCCC1)C(c1ccccc1)C
• Canonical SMILES: OCC1(NCCC(=O)NC(c2ccccc2)C)CCCC1
• InChI: InChI=1S/C17H26N2O2/c1-14(15-7-3-2-4-8-15)19-16(21)9-12-18-17(13-20)10-5-6-11-17/h2-4,7-8,14,18,20H,5-6,9-13H2,1H3,(H,19,21)
• InChIKey: MMMRZQAOKRRFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclopentyl]amino}-N-(1-phenylethyl)propanamide
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclopentyl]amino}-N-(1-phenylethyl)propanamide
• 别名: 3-{[1-(hydroxymethyl)cyclopentyl]amino}-N-(1-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.738668
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5073915
• LogD (pH = 7.4): -0.4270815
• Log P: 1.6682677
• 摩尔折射率: 83.8228 cm^3
• 极化性: 33.20875 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 2.18
• LOG S: -3.18
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7