N-[(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 364006
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)c2noc(c2)C)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C22H27N5O3/c1-16-10-19(25-30-16)22(28)23-11-17-6-5-9-26(13-17)14-18-12-24-27(15-18)20-7-3-4-8-21(20)29-2/h3-4,7-8,10,12,15,17H,5-6,9,11,13-14H2,1-2H3,(H,23,28)
• InChIKey: DTTZARNHKHROLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2759709
• LogD (pH = 7.4): 1.4867479
• Log P: 2.1791031
• 摩尔折射率: 115.8606 cm^3
• 极化性: 43.803352 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.79
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6