1-(2-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 462238
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: c1(nnn(c1)CCC1N(Cc2cc(c(c(c2)OC)O)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(CN2CCCCC2CCn2nnc(c2)C(=O)NC(C)C)cc(c1O)OC
• InChI: InChI=1S/C22H33N5O4/c1-15(2)23-22(29)18-14-27(25-24-18)10-8-17-7-5-6-9-26(17)13-16-11-19(30-3)21(28)20(12-16)31-4/h11-12,14-15,17,28H,5-10,13H2,1-4H3,(H,23,29)
• InChIKey: RKBOWXRKXMCELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[1-(4-hydroxy-3,5-dimethoxybenzyl)-2-piperidinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.426324
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.39428836
• LogD (pH = 7.4): 1.3635787
• Log P: 2.060998
• 摩尔折射率: 130.3055 cm^3
• 极化性: 45.346294 Å^3
• 极化表面积: 101.74 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: 8
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.62
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6