4-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 607526
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(C(=O)N2CCC(CC2)(CCc2ccccc2)CO)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)(CO)CCc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-2-12-24-16-19(15-20(24)26)21(27)23-13-10-22(17-25,11-14-23)9-8-18-6-4-3-5-7-18/h2-7,19,25H,1,8-17H2
• InChIKey: NOSLAXWNIICXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-{[4-(hydroxymethyl)-4-(2-phenylethyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5739803
• LogD (pH = 7.4): 1.5739806
• Log P: 1.5739806
• 摩尔折射率: 106.2562 cm^3
• 极化性: 41.054188 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.83
• LOG S: -2.73
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7