methyl 6-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxylate

• ChemBase编号: 818604
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(c2ncc(C(=O)OC)cc2)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCC(CC1)CCC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-33-26(32)22-8-9-24(27-17-22)30-15-11-20(12-16-30)7-10-25(31)28-23-13-14-29(19-23)18-21-5-3-2-4-6-21/h2-6,8-9,17,20,23H,7,10-16,18-19H2,1H3,(H,28,31)
• InChIKey: CLXWZKBUGHRFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxylate
• 别名: methyl 6-(4-{3-[(1-benzyl-3-pyrrolidinyl)amino]-3-oxopropyl}-1-piperidinyl)nicotinate

理论计算性质

JChem

• Acid pKa: 15.4902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5320599
• LogD (pH = 7.4): 2.3462694
• Log P: 3.2758856
• 摩尔折射率: 130.1437 cm^3
• 极化性: 49.800205 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.76
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8