4-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-5-benzyl-2-methylpyrimidine

• ChemBase ID: 518110
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-17-26-14-21(12-18-6-3-2-4-7-18)24(27-17)20-8-5-11-28(15-20)25(29)19-9-10-22-23(13-19)31-16-30-22/h2-4,6-7,9-10,13-14,20H,5,8,11-12,15-16H2,1H3
• InChIKey: NLXMQDCYROUDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1324368
• LogD (pH = 7.4): 4.1325727
• Log P: 4.132574
• Molar Refractivity: 117.9563 cm^3
• Polarizability: 45.0279 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.22
• LOG S: -4.69
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4