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

• ChemBase编号: 334563
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: n1(nc(cn1)CNC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1)NC1CCCC1
• InChI: InChI=1S/C26H32N6O/c33-26(29-22-6-4-5-7-22)20-10-12-24(13-11-20)31-16-14-21(15-17-31)27-18-23-19-28-32(30-23)25-8-2-1-3-9-25/h1-3,8-13,19,21-22,27H,4-7,14-18H2,(H,29,33)
• InChIKey: GXCBYDYPDKNOFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.793375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.621547
• LogD (pH = 7.4): 2.3944669
• Log P: 3.0954
• 摩尔折射率: 142.7313 cm^3
• 极化性: 50.407856 Å^3

Provided by Chembridge

• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 4.17
• LOG S: -6.69