2-(cyclopent-2-en-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 858436
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)CC1C=CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC1CCC=C1)CCc1ccccc1
• InChI: InChI=1S/C21H30N2O/c1-22-14-12-20(13-15-22)23(16-11-18-7-3-2-4-8-18)21(24)17-19-9-5-6-10-19/h2-5,7-9,19-20H,6,10-17H2,1H3
• InChIKey: UZUJIHWQOXGZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• 别名: 2-(2-cyclopenten-1-yl)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.107302085
• LogD (pH = 7.4): 1.8643082
• Log P: 2.9526176
• 摩尔折射率: 101.3709 cm^3
• 极化性: 39.01883 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6