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

• ChemBase ID: 789356
• Molecular Formular: C23H33N5O4
• Molecular Mass: 443.53922
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-3-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-3-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[3-(3,4-dimethoxyphenyl)propanoyl]-3-piperidinyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3993688
• LogD (pH = 7.4): 2.399351
• Log P: 2.3993692
• Molar Refractivity: 132.4165 cm^3
• Polarizability: 46.351833 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.44
• LOG S: -5.07
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6