{1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-4-yl]ethyl}dimethylamine

• ChemBase ID: 560242
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C(=O)(N1CCC(C(N(C)C)C)CC1)c1cc2c(OCCC2)cc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc2c(c1)CCCO2)C)C
• InChI: InChI=1S/C19H28N2O2/c1-14(20(2)3)15-8-10-21(11-9-15)19(22)17-6-7-18-16(13-17)5-4-12-23-18/h6-7,13-15H,4-5,8-12H2,1-3H3
• InChIKey: NHMBOZDRCXSECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-4-yl]ethyl}dimethylamine
• IUPAC Traditional name: {1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-4-yl]ethyl}dimethylamine
• Synonyms: 1-[1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-piperidinyl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.955368
• LogD (pH = 7.4): -0.02390531
• Log P: 2.502006
• Molar Refractivity: 93.9915 cm^3
• Polarizability: 35.924885 Å^3
• Polar Surface Area: 32.78 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: 2.64
• LOG S: -3.76
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3