1-(furan-2-ylmethyl)-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidine

• ChemBase ID: 352437
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C1CCN(Cc3occc3)CC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H25N3O2/c26-22(16-7-10-24(11-8-16)14-17-4-3-13-27-17)25-12-9-19-18-5-1-2-6-20(18)23-21(19)15-25/h1-6,13,16,23H,7-12,14-15H2
• InChIKey: FBLTWBNDXUWVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidine
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidine
• Synonyms: 2-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19765547
• LogD (pH = 7.4): 1.5761201
• Log P: 2.471534
• Molar Refractivity: 105.8753 cm^3
• Polarizability: 41.68675 Å^3
• Polar Surface Area: 52.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.18
• Polar Surface Area: 52.48 Å^2
• Rotatable Bonds: 3