1-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylpiperazine

• ChemBase ID: 830687
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H25N3O2/c1-18-9-11-19(12-10-18)17(21)20-8-4-7-16(20)14-5-3-6-15(13-14)22-2/h3,5-6,13,16H,4,7-12H2,1-2H3
• InChIKey: QGCUIFSVUQMQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylpiperazine
• Synonyms: 1-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0011498462
• LogD (pH = 7.4): 1.291577
• Log P: 1.4103564
• Molar Refractivity: 87.0665 cm^3
• Polarizability: 33.669926 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.0
• LOG S: -3.12
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2