2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)acetic acid

• ChemBase ID: 628868
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: c1(C(N2CCN(CC3CC3)CC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)N1CCN(CC1)CC1CC1)OC
• InChI: InChI=1S/C18H26N2O4/c1-23-14-5-6-16(24-2)15(11-14)17(18(21)22)20-9-7-19(8-10-20)12-13-3-4-13/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,21,22)
• InChIKey: STHOXEZLAPSYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: [4-(cyclopropylmethyl)piperazin-1-yl](2,5-dimethoxyphenyl)acetic acid
• Synonyms: [4-(cyclopropylmethyl)piperazin-1-yl](2,5-dimethoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8326848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8127465
• LogD (pH = 7.4): -0.8429193
• Log P: -0.80860764
• Molar Refractivity: 91.3491 cm^3
• Polarizability: 35.889496 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -5.32
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7