1-(6-chloro-2H-chromene-3-carbonyl)-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase ID: 423705
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H20ClN3O2/c20-17-3-4-18-15(9-17)8-16(12-25-18)19(24)23-6-1-2-14(11-23)10-22-7-5-21-13-22/h3-5,7-9,13-14H,1-2,6,10-12H2
• InChIKey: LUDRKAXDCWTKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2H-chromene-3-carbonyl)-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-(6-chloro-2H-chromene-3-carbonyl)-3-(imidazol-1-ylmethyl)piperidine
• Synonyms: 1-[(6-chloro-2H-chromen-3-yl)carbonyl]-3-(1H-imidazol-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7408811
• LogD (pH = 7.4): 2.2050934
• Log P: 2.2734716
• Molar Refractivity: 97.9057 cm^3
• Polarizability: 37.281624 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.33
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3