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

• ChemBase编号: 347852
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)C1CN(C(=O)CCc2cc(OC)ccc2)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H31N5O3/c1-16(2)13-23-22(29)20-15-27(25-24-20)18-7-5-11-26(14-18)21(28)10-9-17-6-4-8-19(12-17)30-3/h4,6,8,12,15-16,18H,5,7,9-11,13-14H2,1-3H3,(H,23,29)
• InChIKey: QQHKTQBMKPYMOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.55704
• LogD (pH = 7.4): 2.557022
• Log P: 2.5570405
• 摩尔折射率: 125.9533 cm^3
• 极化性: 43.81454 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.13
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6