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

• ChemBase编号: 327122
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C22H32N6O2/c1-17-4-6-18(7-5-17)8-9-21(29)27-13-10-19(11-14-27)28-16-20(24-25-28)22(30)23-12-15-26(2)3/h4-7,16,19H,8-15H2,1-3H3,(H,23,30)
• InChIKey: GBYIQZZQCKEZCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3426678
• LogD (pH = 7.4): 0.40589696
• Log P: 1.5450716
• 摩尔折射率: 129.027 cm^3
• 极化性: 44.574467 Å^3
• 极化表面积: 83.36 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: 1.97
• LOG S: -4.2
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7