4-[(dimethylamino)methyl]-1-[4-(dimethylamino)naphthalene-1-carbonyl]azepan-4-ol

• ChemBase ID: 852193
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(c1c2c(c(cc1)N(C)C)cccc2)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(c2c1cccc2)N(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-23(2)16-22(27)12-7-14-25(15-13-22)21(26)19-10-11-20(24(3)4)18-9-6-5-8-17(18)19/h5-6,8-11,27H,7,12-16H2,1-4H3
• InChIKey: HJZODSPYGPAHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-[4-(dimethylamino)naphthalene-1-carbonyl]azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-[4-(dimethylamino)naphthalene-1-carbonyl]azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[4-(dimethylamino)-1-naphthoyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.0862 cm^3
• Polarizability: 43.50227 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.369502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1391265
• LogD (pH = 7.4): 0.3796427
• Log P: 2.1465943

供应商提供(Chembridge)

• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.48