N-(3-{4-[ethyl(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-2-methoxybenzamide

• ChemBase ID: 542816
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N(CC3OCCC3)CC)CC2)ccc1
• Canonical SMILES: CCN(C1CCN(CC1)c1cccc(c1)NC(=O)c1ccccc1OC)CC1CCCO1
• InChI: InChI=1S/C26H35N3O3/c1-3-28(19-23-10-7-17-32-23)21-13-15-29(16-14-21)22-9-6-8-20(18-22)27-26(30)24-11-4-5-12-25(24)31-2/h4-6,8-9,11-12,18,21,23H,3,7,10,13-17,19H2,1-2H3,(H,27,30)
• InChIKey: BZSYNZNSNGJSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[ethyl(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-2-methoxybenzamide
• IUPAC Traditional name: N-(3-{4-[ethyl(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-2-methoxybenzamide
• Synonyms: N-(3-{4-[ethyl(tetrahydro-2-furanylmethyl)amino]-1-piperidinyl}phenyl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3900037
• LogD (pH = 7.4): 1.520076
• Log P: 3.8177063
• Molar Refractivity: 130.9377 cm^3
• Polarizability: 49.4569 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -4.87
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6