4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2-methoxypyridine

• ChemBase ID: 561710
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(ncc2)OC)CC1)CN1CCCC1)CC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C21H30N6O2/c1-3-27-18(15-25-10-4-5-11-25)23-24-20(27)16-7-12-26(13-8-16)21(28)17-6-9-22-19(14-17)29-2/h6,9,14,16H,3-5,7-8,10-13,15H2,1-2H3
• InChIKey: AMEBKXHLTCDESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2-methoxypyridine
• IUPAC Traditional name: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2-methoxypyridine
• Synonyms: 4-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.74390113
• LogD (pH = 7.4): 0.6473853
• Log P: 0.805042
• Molar Refractivity: 114.0135 cm^3
• Polarizability: 42.416355 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.55
• LOG S: -3.43
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6