1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase ID: 441105
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: n1(c(CN2CC(Nc3cc4c(OCCO4)cc3)CCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H25ClN4O2/c24-17-5-8-23(25-14-17)28-10-2-4-20(28)16-27-9-1-3-19(15-27)26-18-6-7-21-22(13-18)30-12-11-29-21/h2,4-8,10,13-14,19,26H,1,3,9,11-12,15-16H2
• InChIKey: JNHMFHBDSASAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC Traditional name: 1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• Synonyms: 1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3094734
• LogD (pH = 7.4): 3.0813622
• Log P: 4.030188
• Molar Refractivity: 129.6434 cm^3
• Polarizability: 45.49591 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.71
• LOG S: -5.25
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5