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

• ChemBase ID: 365883
• Molecular Formular: C21H26ClN5O3
• Molecular Mass: 431.91584
• Monoisotopic Mass: 431.1724174
• SMILES: c1(nnn(c1)CCC1N(C(=O)COc2ccc(Cl)cc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H26ClN5O3/c22-15-4-8-18(9-5-15)30-14-20(28)27-11-2-1-3-17(27)10-12-26-13-19(24-25-26)21(29)23-16-6-7-16/h4-5,8-9,13,16-17H,1-3,6-7,10-12,14H2,(H,23,29)
• InChIKey: KCSOIOINPWSPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(4-chlorophenoxy)acetyl]piperidin-2-yl}ethyl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{1-[2-(4-chlorophenoxy)acetyl]piperidin-2-yl}ethyl)-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-{1-[(4-chlorophenoxy)acetyl]-2-piperidinyl}ethyl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.84312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.282541
• LogD (pH = 7.4): 2.2825274
• Log P: 2.2825413
• Molar Refractivity: 123.8675 cm^3
• Polarizability: 43.16509 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -5.66
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8