2-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(piperidin-1-yl)benzamide

• ChemBase ID: 667936
• Molecular Formular: C22H25ClN2O2
• Molecular Mass: 384.8991
• Monoisotopic Mass: 384.16045573
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cccc3)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)N1CCCCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C22H25ClN2O2/c23-20-9-8-18(25-10-4-1-5-11-25)13-19(20)22(26)24-14-16-12-17-6-2-3-7-21(17)27-15-16/h2-3,6-9,13,16H,1,4-5,10-12,14-15H2,(H,24,26)
• InChIKey: YGIFFFJOESOGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(piperidin-1-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(piperidin-1-yl)benzamide
• Synonyms: 2-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-piperidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.670715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.389196
• LogD (pH = 7.4): 4.3983583
• Log P: 4.3984766
• Molar Refractivity: 109.8805 cm^3
• Polarizability: 41.55552 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -4.1
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4