N-cyclopentyl-1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 832917
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)C)OC)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H33N5O3/c1-16-21(30-2)11-10-17(22(16)31-3)13-27-12-6-9-19(14-27)28-15-20(25-26-28)23(29)24-18-7-4-5-8-18/h10-11,15,18-19H,4-9,12-14H2,1-3H3,(H,24,29)
• InChIKey: DKUXHNPOZUBAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(2,4-dimethoxy-3-methylbenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8340435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0838901
• LogD (pH = 7.4): 2.7820985
• Log P: 3.2418597
• 摩尔折射率: 131.1452 cm^3
• 极化性: 45.75737 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.98
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5