3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 511200
• Molecular Formular: C20H26FN3O
• Molecular Mass: 343.4383432
• Monoisotopic Mass: 343.20599069
• SMILES: c1(=O)c2c(ncn1CCC1N(C3CCCC3)CCCC1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)ncn(c2=O)CCC1CCCCN1C1CCCC1
• InChI: InChI=1S/C20H26FN3O/c21-15-8-9-18-19(13-15)22-14-23(20(18)25)12-10-17-7-3-4-11-24(17)16-5-1-2-6-16/h8-9,13-14,16-17H,1-7,10-12H2
• InChIKey: VKWWACLTUCFTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-fluoroquinazolin-4-one
• Synonyms: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-fluoroquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.023926625
• LogD (pH = 7.4): 0.8991547
• Log P: 3.434559
• Molar Refractivity: 99.1224 cm^3
• Polarizability: 36.8051 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -4.77
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4