N-cyclopentyl-1-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 545451
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(NC(=O)C)cc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H30N6O2/c1-16(29)23-19-10-8-17(9-11-19)13-27-12-4-7-20(14-27)28-15-21(25-26-28)22(30)24-18-5-2-3-6-18/h8-11,15,18,20H,2-7,12-14H2,1H3,(H,23,29)(H,24,30)
• InChIKey: LINHULXWTZYRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[4-(acetylamino)benzyl]-3-piperidinyl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.832795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29664257
• LogD (pH = 7.4): 1.4762241
• Log P: 2.281491
• 摩尔折射率: 128.0406 cm^3
• 极化性: 43.832928 Å^3
• 极化表面积: 92.15 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: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -5.04
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6