2-amino-3-cyclopentyl-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 613125
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C(CC1CCCC1)N
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(CC1CCCC1)N
• InChI: InChI=1S/C19H29N3O2/c1-14-6-7-17(21-13-14)19(24)8-10-22(11-9-19)18(23)16(20)12-15-4-2-3-5-15/h6-7,13,15-16,24H,2-5,8-12,20H2,1H3
• InChIKey: CZLVAGIPCRSIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-cyclopentyl-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 2-amino-3-cyclopentyl-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-(3-cyclopentylalanyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4044534
• LogD (pH = 7.4): 0.3277802
• Log P: 1.3891205
• Molar Refractivity: 93.9251 cm^3
• Polarizability: 37.025948 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -2.98
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4