N-(furan-2-ylmethyl)-4-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]pyridine-2-carboxamide

• ChemBase ID: 533644
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(c2cc(C(=O)NCc3occc3)ncc2)CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)c1ccnc(c1)C(=O)NCc1ccco1)O)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)19(24)15-6-9-23(10-7-15)16-5-8-21-18(12-16)20(25)22-13-17-4-3-11-26-17/h3-5,8,11-12,14-15,19,24H,6-7,9-10,13H2,1-2H3,(H,22,25)
• InChIKey: QXHAKPPWQQAOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]pyridine-2-carboxamide
• Synonyms: N-(2-furylmethyl)-4-[4-(1-hydroxy-2-methylpropyl)-1-piperidinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1276557
• LogD (pH = 7.4): 2.190366
• Log P: 2.1912344
• Molar Refractivity: 100.893 cm^3
• Polarizability: 38.17822 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.15
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6