1-{4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 676790
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: n1(nnnc1)CC(=O)N1CCC(Oc2cc(C(=O)N3CCCC3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCC1)Cn1cnnn1
• InChI: InChI=1S/C19H24N6O3/c26-18(13-25-14-20-21-22-25)23-10-6-16(7-11-23)28-17-5-3-4-15(12-17)19(27)24-8-1-2-9-24/h3-5,12,14,16H,1-2,6-11,13H2
• InChIKey: RIINQSARAREDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 4-[3-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-(1H-tetrazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.17289457
• LogD (pH = 7.4): -0.17289437
• Log P: -0.17289436
• Molar Refractivity: 115.6318 cm^3
• Polarizability: 38.58027 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.56
• LOG S: -2.48
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5