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

• ChemBase ID: 393071
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)OCC)CC1)C(=O)NC(C)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-5-29-20-12-16(6-7-19(20)28-4)13-25-10-8-17(9-11-25)26-14-18(23-24-26)21(27)22-15(2)3/h6-7,12,14-15,17H,5,8-11,13H2,1-4H3,(H,22,27)
• InChIKey: QUNHLQCTHKSFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.39202031
• LogD (pH = 7.4): 1.3685697
• Log P: 2.0465243
• Molar Refractivity: 123.8276 cm^3
• Polarizability: 42.879948 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.58
• LOG S: -4.14
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4