(2S)-2,6-diamino-1-[4-(4-methylphenoxy)piperidin-1-yl]hexan-1-one

• ChemBase ID: 480211
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1(C(=O)[C@@H](N)CCCCN)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCC(CC1)Oc1ccc(cc1)C)N
• InChI: InChI=1S/C18H29N3O2/c1-14-5-7-15(8-6-14)23-16-9-12-21(13-10-16)18(22)17(20)4-2-3-11-19/h5-8,16-17H,2-4,9-13,19-20H2,1H3/t17-/m0/s1
• InChIKey: DZOZRQXCKBCGFT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diamino-1-[4-(4-methylphenoxy)piperidin-1-yl]hexan-1-one
• IUPAC Traditional name: (2S)-2,6-diamino-1-[4-(4-methylphenoxy)piperidin-1-yl]hexan-1-one
• Synonyms: ((1S)-5-amino-1-{[4-(4-methylphenoxy)-1-piperidinyl]carbonyl}pentyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6080236
• LogD (pH = 7.4): -2.5756254
• Log P: 1.0954301
• Molar Refractivity: 92.4505 cm^3
• Polarizability: 36.560555 Å^3
• Polar Surface Area: 81.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -2.92
• Polar Surface Area: 81.58 Å^2
• Rotatable Bonds: 7