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

• ChemBase ID: 443883
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c(C)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)c1ccccc1C)CC
• InChI: InChI=1S/C21H29N5O2/c1-4-24(5-2)21(28)19-15-26(23-22-19)14-17-10-8-12-25(13-17)20(27)18-11-7-6-9-16(18)3/h6-7,9,11,15,17H,4-5,8,10,12-14H2,1-3H3
• InChIKey: NIDXCUJOYKWCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.541142
• LogD (pH = 7.4): 2.5411425
• Log P: 2.5411425
• Molar Refractivity: 121.4686 cm^3
• Polarizability: 40.994335 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -4.08
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4