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

• ChemBase编号: 735275
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1cc(OC2CCN(c3ccncc3)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)c1ccncc1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-24(2)15-16-25(3)22(27)18-5-4-6-21(17-18)28-20-9-13-26(14-10-20)19-7-11-23-12-8-19/h4-8,11-12,17,20H,9-10,13-16H2,1-3H3
• InChIKey: BMEMNPAGIFLDAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0052707
• LogD (pH = 7.4): -0.107387275
• Log P: 1.8324654
• 摩尔折射率: 113.2048 cm^3
• 极化性: 42.879875 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.75
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7