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

• ChemBase ID: 500297
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)CC1CN(C(=O)Cc2c(OC)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)Cc1ccccc1OC)CC
• InChI: InChI=1S/C22H31N5O3/c1-4-25(5-2)22(29)19-16-27(24-23-19)15-17-9-8-12-26(14-17)21(28)13-18-10-6-7-11-20(18)30-3/h6-7,10-11,16-17H,4-5,8-9,12-15H2,1-3H3
• InChIKey: XOARDHQNCKVZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.850215
• LogD (pH = 7.4): 1.8502152
• Log P: 1.8502152
• Molar Refractivity: 126.942 cm^3
• Polarizability: 43.813614 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.07
• LOG S: -3.43
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5