3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 426956
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1n(cc(c1)CNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H34N4O2/c1-5-27-16-18(15-25-27)14-24-22(28)19-7-6-8-21(13-19)29-20-9-11-26(12-10-20)17-23(2,3)4/h6-8,13,15-16,20H,5,9-12,14,17H2,1-4H3,(H,24,28)
• InChIKey: GACMRROTRLGGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.463779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25428286
• LogD (pH = 7.4): 1.2144644
• Log P: 3.0481422
• 摩尔折射率: 128.3543 cm^3
• 极化性: 44.891495 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7