N-[2-(morpholin-4-yl)ethyl]-4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 832643
• 分子式: C27H35N7O2
• 平均质量: 489.6125
• 单一同位素质量: 489.2852234
• SMILES: n1(nc(cn1)CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C27H35N7O2/c35-27(28-12-15-32-16-18-36-19-17-32)22-6-8-25(9-7-22)33-13-10-23(11-14-33)29-20-24-21-30-34(31-24)26-4-2-1-3-5-26/h1-9,21,23,29H,10-20H2,(H,28,35)
• InChIKey: ZMPLGGBIVCUSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6213982
• LogD (pH = 7.4): 0.8213071
• Log P: 1.5431
• 摩尔折射率: 153.4117 cm^3
• 极化性: 54.46205 Å^3
• 极化表面积: 87.55 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: 7
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.63
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 9