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

• ChemBase ID: 703803
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: n1(c2nccs2)c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)ccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H30N4O2S/c26-20(23-15-19-4-2-13-27-19)6-5-17-7-11-24(12-8-17)16-18-3-1-10-25(18)21-22-9-14-28-21/h1,3,9-10,14,17,19H,2,4-8,11-13,15-16H2,(H,23,26)
• InChIKey: VLTXCCAFSUTDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.785486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17905381
• LogD (pH = 7.4): 1.5754298
• Log P: 2.6808083
• Molar Refractivity: 121.4439 cm^3
• Polarizability: 43.17504 Å^3
• Polar Surface Area: 59.39 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: 2.31
• LOG S: -3.75
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8