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

• ChemBase编号: 761619
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(c1cc(OC2CCN(Cc3n[nH]cc3)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)Cc1n[nH]cc1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-24(2)13-14-25(3)21(27)17-5-4-6-20(15-17)28-19-8-11-26(12-9-19)16-18-7-10-22-23-18/h4-7,10,15,19H,8-9,11-14,16H2,1-3H3,(H,22,23)
• InChIKey: LUIKRUAQWRYHNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0610466
• LogD (pH = 7.4): 0.03400225
• Log P: 1.2691467
• 摩尔折射率: 112.641 cm^3
• 极化性: 42.81683 Å^3
• 极化表面积: 64.7 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: 1.45
• LOG S: -1.96
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 7