N-[(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 455786
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: n1(c(CN2CC(CNC(=O)c3cc4c(OCO4)cc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C23H25N5O3/c29-22(18-6-7-20-21(12-18)31-16-30-20)26-13-17-4-1-10-27(14-17)15-19-5-2-11-28(19)23-24-8-3-9-25-23/h2-3,5-9,11-12,17H,1,4,10,13-16H2,(H,26,29)
• InChIKey: YWUUQXKAPYMYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616135
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.119508766
• LogD (pH = 7.4): 1.6539602
• Log P: 2.5610278
• Molar Refractivity: 126.8231 cm^3
• Polarizability: 44.442245 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.9
• LOG S: -3.93
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6