N-[1-(1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 701546
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(Cn3ncnc3)c(cc2)OC)CC1)NC(=O)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(CC1)n1nccc1NC(=O)C
• InChI: InChI=1S/C21H27N7O2/c1-16(29)25-21-5-8-23-28(21)19-6-9-26(10-7-19)12-17-3-4-20(30-2)18(11-17)13-27-15-22-14-24-27/h3-5,8,11,14-15,19H,6-7,9-10,12-13H2,1-2H3,(H,25,29)
• InChIKey: AHCRVDBDOMBLLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-(1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: N-(1-{1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.613117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9128904
• LogD (pH = 7.4): -0.139933
• Log P: 0.78752875
• 摩尔折射率: 138.2947 cm^3
• 极化性: 43.191967 Å^3
• 极化表面积: 90.1 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: 8
• 质子供体: 1
• Log P: 0.82
• LOG S: -4.13
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6