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

• ChemBase ID: 655600
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(nnn(c1)CCC1N(C(=O)Cc2c(OC)cccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H29N5O3/c1-30-20-8-3-2-6-16(20)14-21(28)27-12-5-4-7-18(27)11-13-26-15-19(24-25-26)22(29)23-17-9-10-17/h2-3,6,8,15,17-18H,4-5,7,9-14H2,1H3,(H,23,29)
• InChIKey: OPFGUSYYQDHYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8382612
• LogD (pH = 7.4): 1.8382478
• Log P: 1.8382616
• Molar Refractivity: 124.2857 cm^3
• Polarizability: 43.093094 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: 1.11
• LOG S: -5.61
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7