1-[1-(2-methoxyethyl)piperidine-4-carbonyl]spiro[azepane-4,2'-chromene]

• ChemBase ID: 546084
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: C(=O)(N1CCC2(Oc3c(C=C2)cccc3)CCC1)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C23H32N2O3/c1-27-18-17-24-14-8-20(9-15-24)22(26)25-13-4-10-23(12-16-25)11-7-19-5-2-3-6-21(19)28-23/h2-3,5-7,11,20H,4,8-10,12-18H2,1H3
• InChIKey: YKVUQGWTDTZGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methoxyethyl)piperidine-4-carbonyl]spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-[1-(2-methoxyethyl)piperidine-4-carbonyl]spiro[azepane-4,2'-chromene]
• Synonyms: 1-{[1-(2-methoxyethyl)piperidin-4-yl]carbonyl}spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7111485
• LogD (pH = 7.4): 0.99545914
• Log P: 2.3111997
• Molar Refractivity: 112.4207 cm^3
• Polarizability: 43.384274 Å^3
• Polar Surface Area: 42.01 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: 1.78
• LOG S: -3.52
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4