methyl 1-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-2-carboxylate

• ChemBase ID: 728239
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C17H29N5O2/c1-21-15(11-13-6-8-18-9-7-13)19-20-16(21)12-22-10-4-3-5-14(22)17(23)24-2/h13-14,18H,3-12H2,1-2H3
• InChIKey: DLNUWKUCGQQABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0874596
• LogD (pH = 7.4): -2.5418088
• Log P: 0.2340073
• Molar Refractivity: 94.1838 cm^3
• Polarizability: 36.101177 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.25
• LOG S: -0.85
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6