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

• ChemBase编号: 549494
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)CCC(=O)C)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)CCC(=O)C)C)C
• InChI: InChI=1S/C22H33N3O4/c1-17(26)8-9-21(27)25-12-10-19(11-13-25)29-20-7-5-6-18(16-20)22(28)24(4)15-14-23(2)3/h5-7,16,19H,8-15H2,1-4H3
• InChIKey: NLKJFKUCNKBTRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.651041
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3142922
• LogD (pH = 7.4): -0.5589812
• Log P: 0.5404002
• 摩尔折射率: 113.5788 cm^3
• 极化性: 43.549973 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.43
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8