N-(4-fluorophenyl)-1-[4-(methylsulfanyl)benzoyl]piperidin-3-amine

• ChemBase编号: 707449
• 分子式: C19H21FN2OS
• 平均质量: 344.4462432
• 单一同位素质量: 344.13586252
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2OS/c1-24-18-10-4-14(5-11-18)19(23)22-12-2-3-17(13-22)21-16-8-6-15(20)7-9-16/h4-11,17,21H,2-3,12-13H2,1H3
• InChIKey: OYHPHFZZSGTCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-[4-(methylsulfanyl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-[4-(methylsulfanyl)benzoyl]piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-[4-(methylthio)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7233953
• LogD (pH = 7.4): 3.781428
• Log P: 3.7822208
• 摩尔折射率: 99.3991 cm^3
• 极化性: 36.910076 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.43
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3