1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 583820
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: O1c2c(C=C(CN3CC(N4CCCC4)CCC3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H28N2O2/c1-23-19-8-4-6-17-12-16(15-24-20(17)19)13-21-9-5-7-18(14-21)22-10-2-3-11-22/h4,6,8,12,18H,2-3,5,7,9-11,13-15H2,1H3
• InChIKey: LTZFDHZWOJMSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0529734
• LogD (pH = 7.4): -0.01565877
• Log P: 2.5803895
• Molar Refractivity: 98.4124 cm^3
• Polarizability: 38.17444 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -1.77
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3