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

• ChemBase ID: 679815
• Molecular Formular: C25H40N4O
• Molecular Mass: 412.6113
• Monoisotopic Mass: 412.32021192
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)C(CNCC1)C
• Canonical SMILES: CC1CNCCN1C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H40N4O/c1-21-20-26-13-19-29(21)25(30)23-9-17-28(18-10-23)24-11-15-27(16-12-24)14-5-8-22-6-3-2-4-7-22/h2-4,6-7,21,23-24,26H,5,8-20H2,1H3
• InChIKey: IHBAGSDSMDGQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.5811434
• LogD (pH = 7.4): -1.3007513
• Log P: 2.2688453
• Molar Refractivity: 124.5795 cm^3
• Polarizability: 48.86837 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -5.12
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6