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

• ChemBase编号: 490055
• 分子式: C23H35N5O4
• 平均质量: 445.5551
• 单一同位素质量: 445.26890463
• SMILES: c1(nnn(c1)CCC1N(Cc2c(cc(c(c2)OC)OC)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCCC1CCn1nnc(c1)C(=O)NC(C)C)OC
• InChI: InChI=1S/C23H35N5O4/c1-16(2)24-23(29)19-15-28(26-25-19)11-9-18-8-6-7-10-27(18)14-17-12-21(31-4)22(32-5)13-20(17)30-3/h12-13,15-16,18H,6-11,14H2,1-5H3,(H,24,29)
• InChIKey: OTJLIYQDVVVOQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.850314
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.10298544
• LogD (pH = 7.4): 1.6705458
• Log P: 2.4939766
• 摩尔折射率: 134.7878 cm^3
• 极化性: 47.249985 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.82
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6