(2S)-3-(4-hydroxyphenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}propanamide

• ChemBase ID: 641980
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(CCC(CC(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)22-9-7-15(8-10-22)12-18(24)21-17(19(20)25)11-14-3-5-16(23)6-4-14/h3-6,13,15,17,23H,7-12H2,1-2H3,(H2,20,25)(H,21,24)/t17-/m0/s1
• InChIKey: RQCMRJOAQBAYQM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[2-(1-isopropylpiperidin-4-yl)acetamido]propanamide
• Synonyms: N-[(1-isopropyl-4-piperidinyl)acetyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.726881
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0967958
• LogD (pH = 7.4): -0.6831578
• Log P: 0.63031316
• Molar Refractivity: 97.832 cm^3
• Polarizability: 38.08879 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.35
• LOG S: -2.31
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7