N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(piperidin-1-yl)butanamide

• ChemBase ID: 654866
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: [C@H]1([C@H](c2c(C1)cccc2)N)NC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)CCCN1CCCCC1
• InChI: InChI=1S/C18H27N3O/c19-18-15-8-3-2-7-14(15)13-16(18)20-17(22)9-6-12-21-10-4-1-5-11-21/h2-3,7-8,16,18H,1,4-6,9-13,19H2,(H,20,22)/t16-,18-/m0/s1
• InChIKey: GGHMJYVDLNUKIH-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(piperidin-1-yl)butanamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(piperidin-1-yl)butanamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.91113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6545463
• LogD (pH = 7.4): -1.8883159
• Log P: 1.5478382
• Molar Refractivity: 89.6004 cm^3
• Polarizability: 35.236744 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -3.65
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5