(3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 383163
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: [C@H]1(C(=O)N2CCN(CC2)C)CN(C(=O)Cc2c(C)cccc2)C[C@H](C1)C(=O)O
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN(C1)C(=O)Cc1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-15-5-3-4-6-16(15)12-19(25)24-13-17(11-18(14-24)21(27)28)20(26)23-9-7-22(2)8-10-23/h3-6,17-18H,7-14H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: VXSIEONGSRDJAK-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-[(2-methylphenyl)acetyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0479035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6677852
• LogD (pH = 7.4): -2.1293962
• Log P: -1.6857684
• Molar Refractivity: 106.0019 cm^3
• Polarizability: 40.894817 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -3.02
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4