N-(4-fluorophenyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-amine

• ChemBase编号: 573467
• 分子式: C19H22FN5OS
• 平均质量: 387.4742832
• 单一同位素质量: 387.15290957
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H22FN5OS/c1-24-13-21-23-19(24)27-18-9-8-17(26-18)12-25-10-2-3-16(11-25)22-15-6-4-14(20)5-7-15/h4-9,13,16,22H,2-3,10-12H2,1H3
• InChIKey: RSYLQLFAIGSZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71386373
• LogD (pH = 7.4): 2.4383893
• Log P: 2.9646995
• 摩尔折射率: 108.1804 cm^3
• 极化性: 39.81597 Å^3
• 极化表面积: 59.12 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.15
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 6