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

• ChemBase编号: 838738
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1)C(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)C(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C)C
• InChI: InChI=1S/C23H35N3O4/c1-6-17(2)21(27)23(29)26-12-10-19(11-13-26)30-20-9-7-8-18(16-20)22(28)25(5)15-14-24(3)4/h7-9,16-17,19H,6,10-15H2,1-5H3
• InChIKey: BYXBIOJCJOTNLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49146986
• LogD (pH = 7.4): 1.263841
• Log P: 2.3632224
• 摩尔折射率: 118.2828 cm^3
• 极化性: 45.388332 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: 1.89
• LOG S: -2.47
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7