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

• ChemBase编号: 365345
• 分子式: C27H29N7O
• 平均质量: 467.56546
• 单一同位素质量: 467.24335858
• SMILES: n1(nc(cn1)CNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C27H29N7O/c35-27(30-18-21-5-4-14-28-17-21)22-8-10-25(11-9-22)33-15-12-23(13-16-33)29-19-24-20-31-34(32-24)26-6-2-1-3-7-26/h1-11,14,17,20,23,29H,12-13,15-16,18-19H2,(H,30,35)
• InChIKey: STDWJQCIRRVWDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1765312
• LogD (pH = 7.4): 1.6693347
• Log P: 2.3713
• 摩尔折射率: 148.7738 cm^3
• 极化性: 52.462425 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.17
• LOG S: -6.42
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 8