6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 335037
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: N1(C(=O)c2cc3[nH]c(nc3cc2)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C25H31N5O2/c1-18-26-21-10-9-19(16-22(21)27-18)25(31)30-11-5-6-20(17-30)28-12-14-29(15-13-28)23-7-3-4-8-24(23)32-2/h3-4,7-10,16,20H,5-6,11-15,17H2,1-2H3,(H,26,27)
• InChIKey: GRJCJEHFVJBBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-3H-1,3-benzodiazole
• Synonyms: 6-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41173607
• LogD (pH = 7.4): 2.4822502
• Log P: 2.7453387
• Molar Refractivity: 126.5231 cm^3
• Polarizability: 49.144367 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -5.02
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3