3-(1-cycloheptylpiperidin-3-yl)-N-(2-fluorophenyl)propanamide

• ChemBase编号: 423604
• 分子式: C21H31FN2O
• 平均质量: 346.4820432
• 单一同位素质量: 346.24204184
• SMILES: N1(CC(CCC(=O)Nc2c(F)cccc2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H31FN2O/c22-19-11-5-6-12-20(19)23-21(25)14-13-17-8-7-15-24(16-17)18-9-3-1-2-4-10-18/h5-6,11-12,17-18H,1-4,7-10,13-16H2,(H,23,25)
• InChIKey: DAUPPGIDKHZHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cycloheptylpiperidin-3-yl)-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-(1-cycloheptylpiperidin-3-yl)-N-(2-fluorophenyl)propanamide
• 别名: 3-(1-cycloheptyl-3-piperidinyl)-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.988889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3072836
• LogD (pH = 7.4): 1.8370193
• Log P: 4.6336646
• 摩尔折射率: 101.578 cm^3
• 极化性: 38.86634 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.5
• LOG S: -5.31
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5