1-methyl-4-{1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase ID: 739913
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)N3CCN(CC3)C)CCC2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C22H35N5O2/c1-23-13-15-26(16-14-23)21(28)18-5-3-10-27(17-18)19-7-11-25(12-8-19)22(29)20-6-4-9-24(20)2/h4,6,9,18-19H,3,5,7-8,10-17H2,1-2H3
• InChIKey: PDMCPJRIZSJMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC Traditional name: 1-methyl-4-{1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• Synonyms: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.5956135
• LogD (pH = 7.4): -2.0031493
• Log P: 0.23815288
• Molar Refractivity: 115.8075 cm^3
• Polarizability: 44.178223 Å^3
• Polar Surface Area: 52.03 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: -0.41
• LOG S: -3.09
• Polar Surface Area: 52.03 Å^2
• Rotatable Bonds: 3