1-[3-(3-methoxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 685483
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: N1(C(=O)Cc2cc(ccc2)C)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C18H27NO2/c1-15-6-3-7-17(12-15)13-18(20)19-10-4-8-16(14-19)9-5-11-21-2/h3,6-7,12,16H,4-5,8-11,13-14H2,1-2H3
• InChIKey: NRDIGQBLWVCYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(3-methoxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: 3-(3-methoxypropyl)-1-[(3-methylphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0757492
• LogD (pH = 7.4): 3.0757492
• Log P: 3.0757492
• 摩尔折射率: 86.5179 cm^3
• 极化性: 33.52343 Å^3
• 极化表面积: 29.54 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: 3.09
• LOG S: -3.95
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6