(2S)-2-amino-1-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 326860
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: N1(C(=O)[C@@H](N)C)CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)CCC(=O)N1CCC(CC1)Cc1ccccc1)N
• InChI: InChI=1S/C23H35N3O2/c1-18(24)23(28)26-15-9-19(10-16-26)7-8-22(27)25-13-11-21(12-14-25)17-20-5-3-2-4-6-20/h2-6,18-19,21H,7-17,24H2,1H3/t18-/m0/s1
• InChIKey: AKBVNLZZPCEIHD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• Synonyms: ((1S)-2-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}-1-methyl-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5259911
• LogD (pH = 7.4): 1.1035753
• Log P: 2.1241465
• Molar Refractivity: 112.6731 cm^3
• Polarizability: 44.04632 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.4
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6