1-(4-benzylpiperazin-1-yl)-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 689389
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-33-25-23(10-5-13-27-25)26(32)30-14-6-9-22(20-30)11-12-24(31)29-17-15-28(16-18-29)19-21-7-3-2-4-8-21/h2-5,7-8,10,13,22H,6,9,11-12,14-20H2,1H3
• InChIKey: LHNAANPSGPTAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-benzyl-4-(3-{1-[(2-methoxy-3-pyridinyl)carbonyl]-3-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8737061
• LogD (pH = 7.4): 2.3076217
• Log P: 2.4865887
• Molar Refractivity: 129.3089 cm^3
• Polarizability: 49.597878 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.77
• LOG S: -3.53
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6