1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-amine

• ChemBase ID: 863518
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: N1(Cc2cc(OCCN3CCCCC3)ccc2)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C18H29N3O/c19-17-7-10-21(15-17)14-16-5-4-6-18(13-16)22-12-11-20-8-2-1-3-9-20/h4-6,13,17H,1-3,7-12,14-15,19H2
• InChIKey: OZLUAUAVAUDDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-amine
• Synonyms: 1-[3-(2-piperidin-1-ylethoxy)benzyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.220004
• LogD (pH = 7.4): -1.8869462
• Log P: 1.7772
• Molar Refractivity: 91.7414 cm^3
• Polarizability: 36.24726 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -2.07
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 6