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

• ChemBase编号: 717038
• 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(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C19H27NO2/c1-3-4-10-19(21)20-13-6-8-17(15-20)12-11-16-7-5-9-18(14-16)22-2/h3,5,7,9,14,17H,1,4,6,8,10-13,15H2,2H3
• InChIKey: VUTHUCCIUKQEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}pent-4-en-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}pent-4-en-1-one
• 别名: 3-[2-(3-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: 35.11506 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: -4.0
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6