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

• ChemBase ID: 627905
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(c(cc2)OC)OC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C22H31N5O4/c1-5-25(6-2)22(29)18-15-27(24-23-18)17-9-11-26(12-10-17)21(28)14-16-7-8-19(30-3)20(13-16)31-4/h7-8,13,15,17H,5-6,9-12,14H2,1-4H3
• InChIKey: AXWQFIUOALBWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1903863
• LogD (pH = 7.4): 1.1903864
• Log P: 1.1903864
• Molar Refractivity: 128.686 cm^3
• Polarizability: 44.51629 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.19
• LOG S: -3.07
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4