N-[2-(dimethylamino)ethyl]-1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 431141
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H34N6O/c1-17(2)19-7-5-18(6-8-19)15-27-12-9-20(10-13-27)28-16-21(24-25-28)22(29)23-11-14-26(3)4/h5-8,16-17,20H,9-15H2,1-4H3,(H,23,29)
• InChIKey: RGZGMLPCRMMOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-{1-[(4-isopropylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-[1-(4-isopropylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.709373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3667223
• LogD (pH = 7.4): 0.10647903
• Log P: 2.4953296
• 摩尔折射率: 129.1951 cm^3
• 极化性: 44.799454 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.8
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6