N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 818603
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)CCOc2ccccc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C24H37N3O3/c1-25-16-12-21(13-17-25)26(2)23(28)11-10-20-7-6-15-27(19-20)24(29)14-18-30-22-8-4-3-5-9-22/h3-5,8-9,20-21H,6-7,10-19H2,1-2H3
• InChIKey: RXMDRLOBUCRCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-[1-(3-phenoxypropanoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2985009
• LogD (pH = 7.4): 0.44205776
• Log P: 1.6224303
• 摩尔折射率: 119.4685 cm^3
• 极化性: 46.63948 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8