1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 731260
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: N1(C(=O)C(C)(C)C)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H29NO2/c1-19(2,3)18(21)20-12-6-8-16(14-20)11-10-15-7-5-9-17(13-15)22-4/h5,7,9,13,16H,6,8,10-12,14H2,1-4H3
• InChIKey: ZPZNPICPWSXYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-(2,2-dimethylpropanoyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.297208
• LogD (pH = 7.4): 4.2972093
• Log P: 4.2972093
• 摩尔折射率: 90.3355 cm^3
• 极化性: 35.353405 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.71
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4