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

• ChemBase ID: 581577
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: n1(c(CN2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C25H29N3O2/c1-19(2)30-24-11-3-7-20(15-24)25(29)21-8-5-13-27(17-21)18-23-10-6-14-28(23)22-9-4-12-26-16-22/h3-4,6-7,9-12,14-16,19,21H,5,8,13,17-18H2,1-2H3
• InChIKey: AKDDBKCRYORMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC Traditional name: 3-(2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: (3-isopropoxyphenyl)(1-{[1-(3-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): 1.7186338
• LogD (pH = 7.4): 3.573573
• Log P: 4.177459
• Molar Refractivity: 129.7493 cm^3
• Polarizability: 46.974068 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: -4.43
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6