3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 392736
• 分子式: C20H21F2N3S
• 平均质量: 373.4626464
• 单一同位素质量: 373.14242513
• SMILES: c1(c(C2CN(Cc3sc(cc3)C)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccc(s1)CN1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F2N3S/c1-13-4-6-16(26-13)12-25-8-2-3-15(11-25)20-17(10-23-24-20)14-5-7-18(21)19(22)9-14/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,23,24)
• InChIKey: FKDYOLPRZZLGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.344763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.450639
• LogD (pH = 7.4): 2.6319041
• Log P: 4.864991
• 摩尔折射率: 102.4446 cm^3
• 极化性: 39.160927 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.11
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4