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

• ChemBase编号: 657050
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)CCC1N(Cc2c(c(OC)ccc2)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H33N5O3/c1-16(2)23-22(28)19-15-27(25-24-19)13-11-18-9-5-6-12-26(18)14-17-8-7-10-20(29-3)21(17)30-4/h7-8,10,15-16,18H,5-6,9,11-14H2,1-4H3,(H,23,28)
• InChIKey: DUBQAFBJGGQUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.850404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20090978
• LogD (pH = 7.4): 1.5547819
• Log P: 2.6516478
• 摩尔折射率: 128.3246 cm^3
• 极化性: 44.718105 Å^3
• 极化表面积: 81.51 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: 2.61
• LOG S: -3.56
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6