5-benzyl-2-methyl-4-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 430609
• Molecular Formular: C28H29N5O
• Molecular Mass: 451.56276
• Monoisotopic Mass: 451.23721057
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1)Cc1ccccc1
• InChI: InChI=1S/C28H29N5O/c1-21-29-18-26(16-22-8-3-2-4-9-22)27(31-21)25-12-6-14-32(20-25)28(34)24-11-5-10-23(17-24)19-33-15-7-13-30-33/h2-5,7-11,13,15,17-18,25H,6,12,14,16,19-20H2,1H3
• InChIKey: ZGZKQPMWKPQNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-methyl-4-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 5-benzyl-2-methyl-4-{1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidine
• Synonyms: 5-benzyl-2-methyl-4-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.513783
• LogD (pH = 7.4): 4.51404
• Log P: 4.5140433
• Molar Refractivity: 145.7054 cm^3
• Polarizability: 50.731583 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.3
• LOG S: -6.57
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6