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

• ChemBase编号: 518667
• 分子式: C24H35N5O4
• 平均质量: 457.5658
• 单一同位素质量: 457.26890463
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2cc(c(cc2)OC)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C24H35N5O4/c1-17(2)25-24(31)20-16-28(27-26-20)14-12-19-7-5-6-13-29(19)23(30)11-9-18-8-10-21(32-3)22(15-18)33-4/h8,10,15-17,19H,5-7,9,11-14H2,1-4H3,(H,25,31)
• InChIKey: GPHPQAYBBKJXAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.850226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4329767
• LogD (pH = 7.4): 2.4329638
• Log P: 2.4329774
• 摩尔折射率: 137.3061 cm^3
• 极化性: 48.187176 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: 1.68
• LOG S: -5.55
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7