N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-4-yl]propanamide

• ChemBase编号: 706999
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)CCOc2ccccc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C24H37N3O3/c1-2-26-15-6-7-21(26)19-25-23(28)11-10-20-12-16-27(17-13-20)24(29)14-18-30-22-8-4-3-5-9-22/h3-5,8-9,20-21H,2,6-7,10-19H2,1H3,(H,25,28)
• InChIKey: BBAUNMXTSVHKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(3-phenoxypropanoyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.962844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.978613
• LogD (pH = 7.4): 0.6813122
• Log P: 2.1350114
• 摩尔折射率: 119.1766 cm^3
• 极化性: 46.63948 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.97
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9