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

• ChemBase编号: 754561
• 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(c(c(cc2)OC)OC)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C23H35N5O4/c1-16(2)24-23(29)19-15-28(26-25-19)13-11-18-8-6-7-12-27(18)14-17-9-10-20(30-3)22(32-5)21(17)31-4/h9-10,15-16,18H,6-8,11-14H2,1-5H3,(H,24,29)
• InChIKey: DTCMBSCJHHPIPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.850321
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.13158275
• LogD (pH = 7.4): 1.6424861
• Log P: 2.4939766
• 摩尔折射率: 134.7878 cm^3
• 极化性: 47.25235 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: 2.24
• LOG S: -3.94
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6