methyl 3-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}benzoate

• ChemBase ID: 395384
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C26H27N3O3/c1-17-7-4-8-19(13-17)23-15-27-18(2)28-24(23)22-11-6-12-29(16-22)25(30)20-9-5-10-21(14-20)26(31)32-3/h4-5,7-10,13-15,22H,6,11-12,16H2,1-3H3
• InChIKey: WRWRDHABPMVCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}benzoate
• IUPAC Traditional name: methyl 3-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}benzoate
• Synonyms: methyl 3-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5803866
• LogD (pH = 7.4): 4.580511
• Log P: 4.5805125
• Molar Refractivity: 124.6549 cm^3
• Polarizability: 48.344345 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.59
• LOG S: -6.75
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4