1-(2-fluoro-6-methoxybenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 417997
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCCC1CCN1CCCC1)F
• InChI: InChI=1S/C19H27FN2O2/c1-24-17-9-6-8-16(20)18(17)19(23)22-13-3-2-7-15(22)10-14-21-11-4-5-12-21/h6,8-9,15H,2-5,7,10-14H2,1H3
• InChIKey: XOXMBDUWXSBYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-6-methoxybenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2-fluoro-6-methoxybenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(2-fluoro-6-methoxybenzoyl)-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6787545
• LogD (pH = 7.4): 0.7415552
• Log P: 2.6508038
• 摩尔折射率: 93.8471 cm^3
• 极化性: 35.671055 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5