N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 635499
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: n1c(csc1C)c1cc(N2CCC(NCc3n[nH]c(c3)COC)CC2)ccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC1CCN(CC1)c1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C21H27N5OS/c1-15-23-21(14-28-15)16-4-3-5-20(10-16)26-8-6-17(7-9-26)22-12-18-11-19(13-27-2)25-24-18/h3-5,10-11,14,17,22H,6-9,12-13H2,1-2H3,(H,24,25)
• InChIKey: PJYTXYDXXJOYEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27265665
• LogD (pH = 7.4): 1.4440285
• Log P: 2.4458878
• 摩尔折射率: 114.2787 cm^3
• 极化性: 44.56556 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.32
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7