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

• ChemBase编号: 843320
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(nnn(c1)CCC1N(Cc2cc(c(c(c2)OC)OC)OC)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1cc(CN2CCCCC2CCn2nnc(c2)C(=O)NC2CC2)cc(c1OC)OC
• InChI: InChI=1S/C23H33N5O4/c1-30-20-12-16(13-21(31-2)22(20)32-3)14-27-10-5-4-6-18(27)9-11-28-15-19(25-26-28)23(29)24-17-7-8-17/h12-13,15,17-18H,4-11,14H2,1-3H3,(H,24,29)
• InChIKey: HPPSKAPZUCMKOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843259
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.55238223
• LogD (pH = 7.4): 1.217929
• Log P: 2.186158
• 摩尔折射率: 132.8316 cm^3
• 极化性: 46.531868 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: 1.76
• LOG S: -4.07
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7