N-(4-fluorophenyl)-1-(4-methylbenzoyl)piperidin-3-amine

• ChemBase编号: 564290
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O/c1-14-4-6-15(7-5-14)19(23)22-12-2-3-18(13-22)21-17-10-8-16(20)9-11-17/h4-11,18,21H,2-3,12-13H2,1H3
• InChIKey: KPTPADPADUNTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(4-methylbenzoyl)piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-(4-methylbenzoyl)piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-(4-methylbenzoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6085994
• LogD (pH = 7.4): 3.6666324
• Log P: 3.6674252
• 摩尔折射率: 91.6814 cm^3
• 极化性: 33.78826 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.15
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3