N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 760784
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n1n(cc(c1)CNC(=O)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H35N5O2/c1-3-29-18-19(17-26-29)16-25-24(30)20-5-4-6-23(15-20)31-22-9-13-28(14-10-22)21-7-11-27(2)12-8-21/h4-6,15,17-18,21-22H,3,7-14,16H2,1-2H3,(H,25,30)
• InChIKey: HKWAXTIALVJLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.463784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5271459
• LogD (pH = 7.4): -0.96514386
• Log P: 1.4526443
• 摩尔折射率: 135.6631 cm^3
• 极化性: 47.531273 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.32
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6