methyl 3-(4-{1-[N-methyl-2-(1H-pyrazol-1-yl)acetamido]-2-phenylethyl}piperidine-1-carbonyl)benzoate

• ChemBase ID: 349865
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc(C(=O)OC)ccc2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-30(26(33)20-32-15-7-14-29-32)25(18-21-8-4-3-5-9-21)22-12-16-31(17-13-22)27(34)23-10-6-11-24(19-23)28(35)36-2/h3-11,14-15,19,22,25H,12-13,16-18,20H2,1-2H3
• InChIKey: NTCSNWNQLYDJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{1-[N-methyl-2-(1H-pyrazol-1-yl)acetamido]-2-phenylethyl}piperidine-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(4-{1-[N-methyl-2-(pyrazol-1-yl)acetamido]-2-phenylethyl}piperidine-1-carbonyl)benzoate
• Synonyms: methyl 3-[(4-{1-[methyl(1H-pyrazol-1-ylacetyl)amino]-2-phenylethyl}-1-piperidinyl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1642404
• LogD (pH = 7.4): 3.1643512
• Log P: 3.1643527
• Molar Refractivity: 148.9355 cm^3
• Polarizability: 52.476677 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.87
• LOG S: -5.0
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 8