2-methyl-N-[(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}pyrrolidin-3-yl)methyl]furan-3-carboxamide

• ChemBase ID: 450152
• Molecular Formular: C20H33N3O2
• Molecular Mass: 347.49492
• Monoisotopic Mass: 347.25727731
• SMILES: c1(C(=O)NCC2CN(CC3CCN(CC3)C(C)C)CC2)c(occ1)C
• Canonical SMILES: CC(N1CCC(CC1)CN1CCC(C1)CNC(=O)c1ccoc1C)C
• InChI: InChI=1S/C20H33N3O2/c1-15(2)23-9-5-17(6-10-23)13-22-8-4-18(14-22)12-21-20(24)19-7-11-25-16(19)3/h7,11,15,17-18H,4-6,8-10,12-14H2,1-3H3,(H,21,24)
• InChIKey: OWWVLIWDANYTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}pyrrolidin-3-yl)methyl]furan-3-carboxamide
• IUPAC Traditional name: N-({1-[(1-isopropylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-methylfuran-3-carboxamide
• Synonyms: N-({1-[(1-isopropylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.483869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.0543256
• LogD (pH = 7.4): -2.8397028
• Log P: 1.7325538
• Molar Refractivity: 102.702 cm^3
• Polarizability: 39.1713 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.18
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6