N-(pyridin-3-ylmethyl)-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 783570
• Molecular Formular: C22H27N5OS
• Molecular Mass: 409.54768
• Monoisotopic Mass: 409.19363151
• SMILES: n1(c2nccs2)c(CN2CCC(CCC(=O)NCc3cnccc3)CC2)ccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C22H27N5OS/c28-21(25-16-19-3-1-9-23-15-19)6-5-18-7-12-26(13-8-18)17-20-4-2-11-27(20)22-24-10-14-29-22/h1-4,9-11,14-15,18H,5-8,12-13,16-17H2,(H,25,28)
• InChIKey: UEPPMNHROWRGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-3-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(3-pyridinylmethyl)-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.414799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16338128
• LogD (pH = 7.4): 1.6626277
• Log P: 2.76902
• Molar Refractivity: 125.6449 cm^3
• Polarizability: 44.526955 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.78
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8