1-[3-(pyridine-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 591309
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H25N7O2/c27-18(14-26-17(21-22-23-26)13-24-9-3-4-10-24)25-11-5-6-15(12-25)19(28)16-7-1-2-8-20-16/h1-2,7-8,15H,3-6,9-14H2
• InChIKey: CTAGBMPGSYFGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyridine-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(pyridine-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 2-pyridinyl(1-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.282602
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.33308592
• LogD (pH = 7.4): 0.03544427
• Log P: 0.042900268
• Molar Refractivity: 116.1616 cm^3
• Polarizability: 39.408394 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.97
• LOG S: -0.6
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6