N-[2-(3-methoxyphenyl)-1-[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide

• ChemBase编号: 345220
• 分子式: C26H40N2O4
• 平均质量: 444.6068
• 单一同位素质量: 444.29880777
• SMILES: C(=O)(N1CCC(C(N(C(=O)CC(C)C)C)Cc2cc(OC)ccc2)CC1)C(=O)C(CC)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)C(=O)C(CC)C
• InChI: InChI=1S/C26H40N2O4/c1-7-19(4)25(30)26(31)28-13-11-21(12-14-28)23(27(5)24(29)15-18(2)3)17-20-9-8-10-22(16-20)32-6/h8-10,16,18-19,21,23H,7,11-15,17H2,1-6H3
• InChIKey: KALJWKGLFLLJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.456029
• LogD (pH = 7.4): 4.4560294
• Log P: 4.4560294
• 摩尔折射率: 127.2255 cm^3
• 极化性: 49.59538 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.54
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7