N-[2-(dimethylamino)ethyl]-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 846432
• 分子式: C22H34N6O2
• 平均质量: 414.54436
• 单一同位素质量: 414.27432436
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)C(=O)NCCN(C)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)n1nnc(c1)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H34N6O2/c1-16-13-21(30-5)17(2)12-18(16)14-27-9-6-19(7-10-27)28-15-20(24-25-28)22(29)23-8-11-26(3)4/h12-13,15,19H,6-11,14H2,1-5H3,(H,23,29)
• InChIKey: CDLWNRWDUFAMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-[1-(4-methoxy-2,5-dimethylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.709398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.762258
• LogD (pH = 7.4): -0.29598767
• Log P: 2.119492
• 摩尔折射率: 131.5499 cm^3
• 极化性: 45.4045 Å^3
• 极化表面积: 75.52 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: 7
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6