N-(2H-1,3-benzodioxol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase ID: 763534
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C2CCN(Cc3cnccc3)CC2)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCC(CC1)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H30N4O2/c1-3-18(14-24-9-1)15-26-11-7-21(8-12-26)27-10-2-4-20(16-27)25-19-5-6-22-23(13-19)29-17-28-22/h1,3,5-6,9,13-14,20-21,25H,2,4,7-8,10-12,15-17H2
• InChIKey: WCFJAGPGYWUBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1'-(3-pyridinylmethyl)-1,4'-bipiperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4237015
• LogD (pH = 7.4): -0.17391807
• Log P: 2.0870733
• Molar Refractivity: 115.1558 cm^3
• Polarizability: 44.478645 Å^3
• Polar Surface Area: 49.86 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: 2.26
• LOG S: -2.55
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 5