methyl 4-[(3-{[4-(diethylcarbamoyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]benzoate

• ChemBase ID: 494702
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)CC1CN(Cc2ccc(C(=O)OC)cc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1ccc(cc1)C(=O)OC)CC
• InChI: InChI=1S/C22H31N5O3/c1-4-26(5-2)21(28)20-16-27(24-23-20)15-18-7-6-12-25(14-18)13-17-8-10-19(11-9-17)22(29)30-3/h8-11,16,18H,4-7,12-15H2,1-3H3
• InChIKey: ORPFGPKBFNDKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(3-{[4-(diethylcarbamoyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(3-{[4-(diethylcarbamoyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]benzoate
• Synonyms: methyl 4-{[3-({4-[(diethylamino)carbonyl]-1H-1,2,3-triazol-1-yl}methyl)-1-piperidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27791992
• LogD (pH = 7.4): 1.4536937
• Log P: 2.6746023
• Molar Refractivity: 128.1236 cm^3
• Polarizability: 44.10356 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.54
• LOG S: -3.16
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6