methyl 4-[4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 789349
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: N1(C(=O)CCC(=O)OC)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCC(=O)OC
• InChI: InChI=1S/C20H35N3O4/c1-3-22-12-4-5-17(22)15-21-18(24)7-6-16-10-13-23(14-11-16)19(25)8-9-20(26)27-2/h16-17H,3-15H2,1-2H3,(H,21,24)
• InChIKey: OYDANSONVAEXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-[4-(3-{[(1-ethyl-2-pyrrolidinyl)methyl]amino}-3-oxopropyl)-1-piperidinyl]-4-oxobutanoate

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): -2.7617726
• LogD (pH = 7.4): -1.1018473
• Log P: 0.35185185
• 摩尔折射率: 104.1775 cm^3
• 极化性: 40.84283 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.49
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8