methyl 1-({3-[(5-cyanopyridin-2-yl)carbamoyl]phenyl}methyl)piperidine-4-carboxylate

• ChemBase编号: 691088
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(Nc1ncc(C#N)cc1)c1cc(CN2CCC(C(=O)OC)CC2)ccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cccc(c1)C(=O)Nc1ccc(cn1)C#N
• InChI: InChI=1S/C21H22N4O3/c1-28-21(27)17-7-9-25(10-8-17)14-15-3-2-4-18(11-15)20(26)24-19-6-5-16(12-22)13-23-19/h2-6,11,13,17H,7-10,14H2,1H3,(H,23,24,26)
• InChIKey: AVTVOXFMHMEVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({3-[(5-cyanopyridin-2-yl)carbamoyl]phenyl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({3-[(5-cyanopyridin-2-yl)carbamoyl]phenyl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-(3-{[(5-cyanopyridin-2-yl)amino]carbonyl}benzyl)piperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.577221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5706484
• LogD (pH = 7.4): 2.1610956
• Log P: 2.4584134
• 摩尔折射率: 107.1634 cm^3
• 极化性: 40.171036 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.38
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6