3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 478618
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)NCc2cnccc2)CC1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C23H33N3O2/c1-18(22-7-5-19(2)28-22)9-13-26-14-10-20(11-15-26)6-8-23(27)25-17-21-4-3-12-24-16-21/h3-5,7,12,16,18,20H,6,8-11,13-15,17H2,1-2H3,(H,25,27)
• InChIKey: HCTUNMWUNYBBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.555402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.697391
• LogD (pH = 7.4): 0.6986527
• Log P: 2.7465608
• Molar Refractivity: 112.8555 cm^3
• Polarizability: 43.520206 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.75
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 9