N-benzyl-2-[4-(4-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 379362
• 分子式: C30H34N6O
• 平均质量: 494.63056
• 单一同位素质量: 494.27940974
• SMILES: n1c([nH]c(n1)CCNC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCc1nnc([nH]1)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C30H34N6O/c37-29(32-22-24-7-3-1-4-8-24)21-23-11-13-27(14-12-23)36-19-16-26(17-20-36)31-18-15-28-33-30(35-34-28)25-9-5-2-6-10-25/h1-14,26,31H,15-22H2,(H,32,37)(H,33,34,35)
• InChIKey: PFSAVFICMNHYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[4-(4-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-benzyl-2-[4-(4-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-benzyl-2-[4-(4-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.483934
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.274491
• LogD (pH = 7.4): 1.2050054
• Log P: 3.0972135
• 摩尔折射率: 160.1937 cm^3
• 极化性: 57.22924 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.01
• LOG S: -6.96
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 10