methyl 4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidine-1-carboxylate

• ChemBase编号: 757786
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)OC)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)CCC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-27-21(26)24-13-9-17(10-14-24)7-8-20(25)22-19-11-12-23(16-19)15-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3,(H,22,25)
• InChIKey: RNJSFBPLLYPOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidine-1-carboxylate
• 别名: methyl 4-{3-[(1-benzylpyrrolidin-3-yl)amino]-3-oxopropyl}piperidine-1-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.630021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8509953
• LogD (pH = 7.4): 0.9216313
• Log P: 1.8506887
• 摩尔折射率: 105.3581 cm^3
• 极化性: 41.12903 Å^3
• 极化表面积: 61.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.96
• 极化表面积: 61.88 Å^2