methyl 2-{4-[1-(N-methyl-1-pyridin-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate

• ChemBase ID: 481425
• Molecular Formular: C29H31N3O4
• Molecular Mass: 485.57414
• Monoisotopic Mass: 485.23145649
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O4/c1-31(28(34)25-14-8-9-17-30-25)26(20-21-10-4-3-5-11-21)22-15-18-32(19-16-22)27(33)23-12-6-7-13-24(23)29(35)36-2/h3-14,17,22,26H,15-16,18-20H2,1-2H3
• InChIKey: WYLUGKMYUFIQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[1-(N-methyl-1-pyridin-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate
• IUPAC Traditional name: methyl 2-{4-[1-(N-methyl-1-pyridin-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate
• Synonyms: methyl 2-[(4-{1-[methyl(2-pyridinylcarbonyl)amino]-2-phenylethyl}-1-piperidinyl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0842543
• LogD (pH = 7.4): 4.08427
• Log P: 4.08427
• Molar Refractivity: 138.6748 cm^3
• Polarizability: 52.71457 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -5.38
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 7