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

• ChemBase编号: 616173
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)C(=O)NC1CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H30N6O2/c1-16(29)23-19-8-6-17(7-9-19)14-27-12-10-20(11-13-27)28-15-21(25-26-28)22(30)24-18-4-2-3-5-18/h6-9,15,18,20H,2-5,10-14H2,1H3,(H,23,29)(H,24,30)
• InChIKey: TUWCLNCPMDWRJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8350115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9847148
• LogD (pH = 7.4): 0.7780226
• Log P: 1.8240882
• 摩尔折射率: 128.2614 cm^3
• 极化性: 43.832977 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: 1.04
• LOG S: -5.04
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6