2-[2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine

• ChemBase ID: 831821
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: n1(c(CN2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)ccc1)c1ncccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccn1c1ccccn1)C
• InChI: InChI=1S/C25H29N3O2/c1-19(2)30-23-11-5-8-20(16-23)25(29)21-9-6-14-27(17-21)18-22-10-7-15-28(22)24-12-3-4-13-26-24/h3-5,7-8,10-13,15-16,19,21H,6,9,14,17-18H2,1-2H3
• InChIKey: RHVHUEROIBGXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC Traditional name: 2-(2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: (3-isopropoxyphenyl)(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.346384
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.446975
• LogD (pH = 7.4): 4.190619
• Log P: 4.7719164
• Molar Refractivity: 130.0628 cm^3
• Polarizability: 46.28586 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.93
• LOG S: -4.65
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6