1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 353605
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c([nH]cc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-15-17(6-9-21-15)20(27)26-12-7-16(8-13-26)19-23-22-18(24(19)2)14-25-10-4-3-5-11-25/h6,9,16,21H,3-5,7-8,10-14H2,1-2H3
• InChIKey: MDBCXYGGLWTFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45851582
• LogD (pH = 7.4): 0.8343209
• Log P: 0.9531343
• Molar Refractivity: 109.1546 cm^3
• Polarizability: 40.256626 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -2.4
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4