N-(3,4-difluorophenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 522858
• 分子式: C19H24F2N4S
• 平均质量: 378.4824664
• 单一同位素质量: 378.16897423
• SMILES: c1(ncc(s1)CN1CC(Nc2cc(c(cc2)F)F)CCC1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H24F2N4S/c20-17-6-5-14(10-18(17)21)23-15-4-3-7-24(12-15)13-16-11-22-19(26-16)25-8-1-2-9-25/h5-6,10-11,15,23H,1-4,7-9,12-13H2
• InChIKey: CBVAAAFWOWRKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5159205
• LogD (pH = 7.4): 3.2729883
• Log P: 3.9294336
• 摩尔折射率: 102.9629 cm^3
• 极化性: 37.82573 Å^3
• 极化表面积: 31.4 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: 4.54
• LOG S: -5.3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5