(2S)-2-amino-3-cyclohexyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 724889
• Molecular Formular: C20H35N3O2
• Molecular Mass: 349.5108
• Monoisotopic Mass: 349.27292738
• SMILES: C(=O)(N1CCC(C(=O)N2CCCCC2)CC1)[C@H](CC1CCCCC1)N
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)[C@H](CC1CCCCC1)N
• InChI: InChI=1S/C20H35N3O2/c21-18(15-16-7-3-1-4-8-16)20(25)23-13-9-17(10-14-23)19(24)22-11-5-2-6-12-22/h16-18H,1-15,21H2/t18-/m0/s1
• InChIKey: ZFVTVGXGIASKTE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-cyclohexyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-cyclohexyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: (2S*)-3-cyclohexyl-1-oxo-1-[4-(1-piperidinylcarbonyl)-1-piperidinyl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92531043
• LogD (pH = 7.4): 0.6900671
• Log P: 1.7496748
• Molar Refractivity: 99.9268 cm^3
• Polarizability: 39.32225 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.72
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4