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

• ChemBase编号: 754729
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(nnn(c1)C1CCN(Cc2c(OCC)cccc2)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)n1nnc(c1)C(=O)NCCN(C)C
• InChI: InChI=1S/C21H32N6O2/c1-4-29-20-8-6-5-7-17(20)15-26-12-9-18(10-13-26)27-16-19(23-24-27)21(28)22-11-14-25(2)3/h5-8,16,18H,4,9-15H2,1-3H3,(H,22,28)
• InChIKey: JZOJBXGXKNALIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9813914
• LogD (pH = 7.4): -0.46181986
• Log P: 1.4494572
• 摩尔折射率: 126.2161 cm^3
• 极化性: 43.717037 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.85
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6