N-cyclopentyl-4-(4-{[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 609333
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nnc([nH]1)C)C(NC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1)C
• Canonical SMILES: CC(c1nnc([nH]1)C)NC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H32N6O/c1-15(21-24-16(2)26-27-21)23-19-11-13-28(14-12-19)20-9-7-17(8-10-20)22(29)25-18-5-3-4-6-18/h7-10,15,18-19,23H,3-6,11-14H2,1-2H3,(H,25,29)(H,24,26,27)
• InChIKey: RNKARYUPJFPDIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4086075
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7416443
• LogD (pH = 7.4): 0.93714935
• Log P: 1.564613
• 摩尔折射率: 117.0765 cm^3
• 极化性: 43.75826 Å^3
• 极化表面积: 85.94 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: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -5.29
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6