N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-fluorophenyl)propanamide

• ChemBase编号: 319186
• 分子式: C21H31FN2O
• 平均质量: 346.4820432
• 单一同位素质量: 346.24204184
• SMILES: N1(CC(NC(=O)CCc2cc(F)ccc2)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H31FN2O/c22-19-9-4-8-17(14-19)11-12-21(25)23-20-10-5-13-24(16-20)15-18-6-2-1-3-7-18/h4,8-9,14,18,20H,1-3,5-7,10-13,15-16H2,(H,23,25)
• InChIKey: SQJQHHWZHHSWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-fluorophenyl)propanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-fluorophenyl)propanamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(3-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.302752
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8805514
• LogD (pH = 7.4): 2.2942
• Log P: 4.2134905
• 摩尔折射率: 99.8772 cm^3
• 极化性: 38.876354 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.87
• LOG S: -4.61
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6