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

• ChemBase ID: 697499
• Molecular Formular: C23H35N5O3
• Molecular Mass: 429.5557
• Monoisotopic Mass: 429.27399001
• SMILES: c1(nnn(c1)CC1CN(Cc2cc(c(cc2)OC)OCC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)Cn1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C23H35N5O3/c1-5-27(6-2)23(29)20-17-28(25-24-20)16-19-9-8-12-26(15-19)14-18-10-11-21(30-4)22(13-18)31-7-3/h10-11,13,17,19H,5-9,12,14-16H2,1-4H3
• InChIKey: OROGWMDBJWLXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.06521746
• LogD (pH = 7.4): 1.7014133
• Log P: 2.712591
• Molar Refractivity: 133.7733 cm^3
• Polarizability: 46.55588 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.5
• LOG S: -3.04
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5