[4-(4-{1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol

• ChemBase ID: 693096
• Molecular Formular: C25H26N2O
• Molecular Mass: 370.48674
• Monoisotopic Mass: 370.20451346
• SMILES: c1(cc(C2CN(CC2)C/C=C/c2ccccc2)ccn1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1nccc(c1)C1CCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H26N2O/c28-19-21-8-10-22(11-9-21)25-17-23(12-14-26-25)24-13-16-27(18-24)15-4-7-20-5-2-1-3-6-20/h1-12,14,17,24,28H,13,15-16,18-19H2/b7-4+
• InChIKey: MJVMMDGPFQLEAY-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-{1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol
• IUPAC Traditional name: [4-(4-{1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol
• Synonyms: [4-(4-{1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.948576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.292678
• LogD (pH = 7.4): 2.9556205
• Log P: 4.477186
• Molar Refractivity: 116.4501 cm^3
• Polarizability: 46.01394 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -4.43
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6