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

• ChemBase编号: 747356
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2cc(c(cc2)OC)OC)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C24H33N5O4/c1-32-21-10-6-17(15-22(21)33-2)7-11-23(30)29-13-4-3-5-19(29)12-14-28-16-20(26-27-28)24(31)25-18-8-9-18/h6,10,15-16,18-19H,3-5,7-9,11-14H2,1-2H3,(H,25,31)
• InChIKey: LGIOSEBHCZRHKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1251583
• LogD (pH = 7.4): 2.1251452
• Log P: 2.125159
• 摩尔折射率: 135.3499 cm^3
• 极化性: 47.467724 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.69
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8