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

• ChemBase ID: 823788
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: c1(nnn(c1)CC1CN(C(=O)CCc2cc(OC)ccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C23H33N5O3/c1-4-26(5-2)23(30)21-17-28(25-24-21)16-19-9-7-13-27(15-19)22(29)12-11-18-8-6-10-20(14-18)31-3/h6,8,10,14,17,19H,4-5,7,9,11-13,15-16H2,1-3H3
• InChIKey: XUUPCUXDYLAEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2947836
• LogD (pH = 7.4): 2.2947838
• Log P: 2.2947838
• Molar Refractivity: 131.543 cm^3
• Polarizability: 45.651516 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: 6
• H Donor: 0
• Log P: 2.4
• LOG S: -3.63
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6