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

• ChemBase编号: 789356
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(nnn(c1)C1CN(C(=O)CCc2cc(c(cc2)OC)OC)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(CCC(=O)N2CCCC(C2)n2nnc(c2)C(=O)NCC(C)C)ccc1OC
• InChI: InChI=1S/C23H33N5O4/c1-16(2)13-24-23(30)19-15-28(26-25-19)18-6-5-11-27(14-18)22(29)10-8-17-7-9-20(31-3)21(12-17)32-4/h7,9,12,15-16,18H,5-6,8,10-11,13-14H2,1-4H3,(H,24,30)
• InChIKey: ZJWCLXIXGZFSOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3993688
• LogD (pH = 7.4): 2.399351
• Log P: 2.3993692
• 摩尔折射率: 132.4165 cm^3
• 极化性: 46.351833 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.07
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6