4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 423016
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C19H27FN2O2/c1-21(2)18(23)10-11-19(24)22-12-4-6-16(14-22)9-8-15-5-3-7-17(20)13-15/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3
• InChIKey: OVXLGYCERKMLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• 别名: 4-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.263318
• LogD (pH = 7.4): 2.2633183
• Log P: 2.2633183
• 摩尔折射率: 92.8952 cm^3
• 极化性: 35.547035 Å^3
• 极化表面积: 40.62 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: 2.86
• LOG S: -3.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6