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

• ChemBase编号: 701759
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)C(O)(C)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)C(O)(C)C
• InChI: InChI=1S/C19H35N3O3/c1-4-21-11-5-6-16(21)14-20-17(23)8-7-15-9-12-22(13-10-15)18(24)19(2,3)25/h15-16,25H,4-14H2,1-3H3,(H,20,23)
• InChIKey: OTUVDIXNOUPYEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.548247
• LogD (pH = 7.4): -0.8883225
• Log P: 0.5653771
• 摩尔折射率: 99.4245 cm^3
• 极化性: 38.838078 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.58
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6