N,N-diethyl-1-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 445526
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: c1(nnn(c1)CC1CN(Cc2cc3c(c(c2)OC)OCO3)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1cc(OC)c2c(c1)OCO2)CC
• InChI: InChI=1S/C22H31N5O4/c1-4-26(5-2)22(28)18-14-27(24-23-18)13-16-7-6-8-25(11-16)12-17-9-19(29-3)21-20(10-17)30-15-31-21/h9-10,14,16H,4-8,11-13,15H2,1-3H3
• InChIKey: DDTNLAKVIYHGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-({1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.388537
• LogD (pH = 7.4): 1.381195
• Log P: 2.1366875
• Molar Refractivity: 128.3284 cm^3
• Polarizability: 44.693863 Å^3
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.12
• LOG S: -1.85
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 5