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

• ChemBase ID: 580547
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)CCC1N(C(=O)Cc2cc(OC)ccc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H31N5O3/c1-16(2)23-22(29)20-15-26(25-24-20)12-10-18-8-4-5-11-27(18)21(28)14-17-7-6-9-19(13-17)30-3/h6-7,9,13,15-16,18H,4-5,8,10-12,14H2,1-3H3,(H,23,29)
• InChIKey: CFPUQCCKMCYVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1460795
• LogD (pH = 7.4): 2.1460664
• Log P: 2.14608
• Molar Refractivity: 126.2419 cm^3
• Polarizability: 43.813557 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: 1.59
• LOG S: -5.29
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6