4-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 550752
• Molecular Formular: C29H26N4O4
• Molecular Mass: 494.54114
• Monoisotopic Mass: 494.19540533
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)c1ccncc1
• InChI: InChI=1S/C29H26N4O4/c1-35-23-4-2-3-21(15-23)24-17-31-28(20-7-11-30-12-8-20)32-27(24)19-9-13-33(14-10-19)29(34)22-5-6-25-26(16-22)37-18-36-25/h2-8,11-12,15-17,19H,9-10,13-14,18H2,1H3
• InChIKey: IGKLLLPTPBVLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• Synonyms: 4-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.9772887
• LogD (pH = 7.4): 3.979851
• Log P: 3.9798837
• Molar Refractivity: 148.6023 cm^3
• Polarizability: 54.75557 Å^3
• Polar Surface Area: 86.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.9
• LOG S: -5.25
• Polar Surface Area: 86.67 Å^2
• Rotatable Bonds: 4