N-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase编号: 680900
• 分子式: C19H20F3N5S
• 平均质量: 407.4558096
• 单一同位素质量: 407.13915133
• SMILES: c1(c2[nH]ncc2)sc(cc1)CNC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NCc1ccc(s1)c1[nH]ncc1)(F)F
• InChI: InChI=1S/C19H20F3N5S/c20-19(21,22)13-3-6-18(24-10-13)27-9-1-2-14(12-27)23-11-15-4-5-17(28-15)16-7-8-25-26-16/h3-8,10,14,23H,1-2,9,11-12H2,(H,25,26)
• InChIKey: JIUJFPDCGVDETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-{[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.140078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84635806
• LogD (pH = 7.4): 2.2216103
• Log P: 3.6416376
• 摩尔折射率: 104.5402 cm^3
• 极化性: 39.41891 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 4.53
• LOG S: -6.36
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5