2-methyl-5-(3-methylphenyl)-4-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase ID: 345474
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C24H32N4O/c1-17-6-4-7-20(14-17)22-15-25-18(2)26-23(22)21-8-5-11-28(16-21)24(29)19-9-12-27(3)13-10-19/h4,6-7,14-15,19,21H,5,8-13,16H2,1-3H3
• InChIKey: XMJFIERHDIVDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(3-methylphenyl)-4-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC Traditional name: 2-methyl-5-(3-methylphenyl)-4-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]pyrimidine
• Synonyms: 2-methyl-5-(3-methylphenyl)-4-{1-[(1-methyl-4-piperidinyl)carbonyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0892352
• LogD (pH = 7.4): 1.8147724
• Log P: 3.219599
• Molar Refractivity: 117.6854 cm^3
• Polarizability: 46.427555 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -4.1
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3