ethyl 1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 370773
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)nc(nc(c1)CC(C)C)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C27H37N3O3/c1-5-33-26(32)27(13-9-12-22-10-7-6-8-11-22)14-16-30(17-15-27)25(31)24-19-23(18-20(2)3)28-21(4)29-24/h6-8,10-11,19-20H,5,9,12-18H2,1-4H3
• InChIKey: BNAIABONICPPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.269938
• LogD (pH = 7.4): 5.2699976
• Log P: 5.2699986
• Molar Refractivity: 130.5131 cm^3
• Polarizability: 50.243088 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.58
• LOG S: -7.12
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 7