2-[2-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine

• ChemBase ID: 491906
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: n1(c(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1cccn1c1ccccn1)N1CCCC1
• InChI: InChI=1S/C26H30N4O2/c31-26(29-15-3-4-16-29)21-8-10-23(11-9-21)32-24-12-18-28(19-13-24)20-22-6-5-17-30(22)25-7-1-2-14-27-25/h1-2,5-11,14,17,24H,3-4,12-13,15-16,18-20H2
• InChIKey: GIFMJLXAWGIBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrrol-1-yl]pyridine
• Synonyms: 2-[2-({4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-pyrrol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0428042
• LogD (pH = 7.4): 2.8115404
• Log P: 3.5289485
• Molar Refractivity: 136.7842 cm^3
• Polarizability: 48.325043 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.04
• LOG S: -4.92
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6