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

• ChemBase编号: 847473
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)CCC1N(Cc2c(c(OC)ccc2)O)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-15(2)22-21(28)18-14-26(24-23-18)12-10-17-8-4-5-11-25(17)13-16-7-6-9-19(29-3)20(16)27/h6-7,9,14-15,17,27H,4-5,8,10-13H2,1-3H3,(H,22,28)
• InChIKey: CVIDWYUACGRWNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.432437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.80972904
• LogD (pH = 7.4): 0.60511124
• Log P: 1.5404783
• 摩尔折射率: 123.8423 cm^3
• 极化性: 42.810043 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 2.13
• LOG S: -3.33
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6