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

• ChemBase编号: 712164
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C25H33N3O3/c1-19-8-10-20(11-9-19)25(30)28-14-12-22(13-15-28)31-23-7-5-6-21(18-23)24(29)27(4)17-16-26(2)3/h5-11,18,22H,12-17H2,1-4H3
• InChIKey: RZCVFDWWMMJUDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10118465
• LogD (pH = 7.4): 1.6541264
• Log P: 2.7535079
• 摩尔折射率: 124.8461 cm^3
• 极化性: 47.238785 Å^3
• 极化表面积: 53.09 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: 2.48
• LOG S: -3.99
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6