2-methyl-4-[(2S)-2-phenylbutyl]-1-(propan-2-yl)piperazine

• ChemBase ID: 680675
• Molecular Formular: C18H30N2
• Molecular Mass: 274.4442
• Monoisotopic Mass: 274.24089897
• SMILES: N1(C(CN(C[C@H](c2ccccc2)CC)CC1)C)C(C)C
• Canonical SMILES: CC[C@@H](c1ccccc1)CN1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C18H30N2/c1-5-17(18-9-7-6-8-10-18)14-19-11-12-20(15(2)3)16(4)13-19/h6-10,15-17H,5,11-14H2,1-4H3/t16?,17-/m1/s1
• InChIKey: IXGWCVFXOJNZBA-ZYMOGRSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[(2S)-2-phenylbutyl]-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-isopropyl-2-methyl-4-[(2S)-2-phenylbutyl]piperazine
• Synonyms: 1-isopropyl-2-methyl-4-[(2S)-2-phenylbutyl]piperazine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 88.0646 cm^3
• Polarizability: 34.756042 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6628625
• LogD (pH = 7.4): 1.9806792
• Log P: 4.049923

供应商提供(Chembridge)

• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 3.62
• LOG S: -3.29