1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}pent-4-en-1-one

• ChemBase编号: 705378
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: N1(C(=O)CCC=C)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C19H27NO2/c1-3-4-7-19(21)20-14-5-6-17(15-20)9-8-16-10-12-18(22-2)13-11-16/h3,10-13,17H,1,4-9,14-15H2,2H3
• InChIKey: STOJVBGZIXGDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}pent-4-en-1-one
• IUPAC传统名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}pent-4-en-1-one
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-1-(4-pentenoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7833576
• LogD (pH = 7.4): 3.783358
• Log P: 3.783358
• 摩尔折射率: 90.5061 cm^3
• 极化性: 35.11439 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.99
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6