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

• ChemBase编号: 400732
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)CCC1N(Cc2cc(c(cc2)OC)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H33N5O3/c1-16(2)23-22(28)19-15-27(25-24-19)12-10-18-7-5-6-11-26(18)14-17-8-9-20(29-3)21(13-17)30-4/h8-9,13,15-16,18H,5-7,10-12,14H2,1-4H3,(H,23,28)
• InChIKey: IFNBELHTFUDLRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.850469
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.301458
• LogD (pH = 7.4): 1.4299649
• Log P: 2.6516478
• 摩尔折射率: 128.3246 cm^3
• 极化性: 44.717873 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: -3.64
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6