4-methoxy-4-(prop-2-en-1-yl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 461410
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: C(=O)(N1CCC(CC1)(OC)CC=C)Nc1c(OC(F)(F)F)cccc1
• Canonical SMILES: C=CCC1(OC)CCN(CC1)C(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-3-8-16(24-2)9-11-22(12-10-16)15(23)21-13-6-4-5-7-14(13)25-17(18,19)20/h3-7H,1,8-12H2,2H3,(H,21,23)
• InChIKey: OWXZGURPRXLPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-4-(prop-2-en-1-yl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-methoxy-4-(prop-2-en-1-yl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
• 别名: 4-allyl-4-methoxy-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.702588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.66074
• LogD (pH = 7.4): 3.6607196
• Log P: 3.6607401
• 摩尔折射率: 84.7442 cm^3
• 极化性: 32.644867 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.64
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6