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

• ChemBase编号: 690917
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(cnnc1)c1ccc(C(=O)NCC2(N3CCCCC3)CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-19(17-6-8-18(9-7-17)24-15-22-23-16-24)21-14-20(10-2-3-11-20)25-12-4-1-5-13-25/h6-9,15-16H,1-5,10-14H2,(H,21,26)
• InChIKey: MZZKAXISZUQLMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3217853
• LogD (pH = 7.4): 0.11773526
• Log P: 1.9977562
• 摩尔折射率: 114.6616 cm^3
• 极化性: 39.69146 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5