2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 692418
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H29N7O/c1-16-8-12-25(13-9-16)14-19-22-23-24-27(19)15-20(28)26-11-5-3-7-18(26)17-6-2-4-10-21-17/h2,4,6,10,16,18H,3,5,7-9,11-15H2,1H3
• InChIKey: OCSIDZYPKPTSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-[1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3099549
• LogD (pH = 7.4): 1.2321876
• Log P: 1.273648
• Molar Refractivity: 119.6159 cm^3
• Polarizability: 41.153736 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.47
• LOG S: -2.7
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5