1-{2-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 699972
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)CCCC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1CCCCN1C(=O)C
• InChI: InChI=1S/C20H27N3O4/c1-15(24)23-10-4-3-5-18(23)20(26)22-13-11-21(12-14-22)19(25)16-6-8-17(27-2)9-7-16/h6-9,18H,3-5,10-14H2,1-2H3
• InChIKey: JAKHWTJTAHJKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• Synonyms: 1-[(1-acetyl-2-piperidinyl)carbonyl]-4-(4-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36829597
• LogD (pH = 7.4): 0.36829615
• Log P: 0.36829615
• Molar Refractivity: 101.3018 cm^3
• Polarizability: 38.774815 Å^3
• Polar Surface Area: 70.16 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: 0.34
• LOG S: -3.52
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3