3-phenyl-1-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}propan-1-ol

• ChemBase ID: 571379
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)oc(cc1)CN1CCCC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(o1)CN1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N2O3/c27-22(10-8-19-6-2-1-3-7-19)20-12-16-26(17-13-20)24(28)23-11-9-21(29-23)18-25-14-4-5-15-25/h1-3,6-7,9,11,20,22,27H,4-5,8,10,12-18H2
• InChIKey: OZKITADRYVGXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}propan-1-ol
• IUPAC Traditional name: 3-phenyl-1-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}propan-1-ol
• Synonyms: 3-phenyl-1-{1-[5-(1-pyrrolidinylmethyl)-2-furoyl]-4-piperidinyl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5251939
• LogD (pH = 7.4): 2.2751024
• Log P: 2.8948107
• Molar Refractivity: 115.463 cm^3
• Polarizability: 44.17443 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.33
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7