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

• ChemBase ID: 381438
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n1(c(CN2CC(Nc3cc4c(OCCO4)cc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)n1cccc1CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H26N4O2/c1-5-20(15-24-9-1)27-11-3-6-21(27)17-26-10-2-4-19(16-26)25-18-7-8-22-23(14-18)29-13-12-28-22/h1,3,5-9,11,14-15,19,25H,2,4,10,12-13,16-17H2
• InChIKey: IJHFCIRIYGOJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.085408695
• LogD (pH = 7.4): 1.7871634
• Log P: 2.831686
• Molar Refractivity: 124.5251 cm^3
• Polarizability: 44.307972 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: 3.97
• LOG S: -4.35
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5