5-(3-methoxyphenyl)-4-[1-(3-phenylpropyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 333889
• Molecular Formular: C30H32N4O
• Molecular Mass: 464.60128
• Monoisotopic Mass: 464.25761166
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(CC1)CCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)CCCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C30H32N4O/c1-35-27-11-5-10-26(21-27)28-22-32-30(25-12-16-31-17-13-25)33-29(28)24-14-19-34(20-15-24)18-6-9-23-7-3-2-4-8-23/h2-5,7-8,10-13,16-17,21-22,24H,6,9,14-15,18-20H2,1H3
• InChIKey: CBSIANLKMCVZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)-4-[1-(3-phenylpropyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 5-(3-methoxyphenyl)-4-[1-(3-phenylpropyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• Synonyms: 5-(3-methoxyphenyl)-4-[1-(3-phenylpropyl)-4-piperidinyl]-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.121714
• LogD (pH = 7.4): 3.3392568
• Log P: 5.6704583
• Molar Refractivity: 151.8623 cm^3
• Polarizability: 56.479637 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.98
• LOG S: -6.21
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 7