N-(4-{4-[methyl(oxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-3-phenylpropanamide

• ChemBase ID: 484871
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(N(CC2OCCCC2)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N(CC1CCCCO1)C)CCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-29(21-26-9-5-6-20-32-26)24-16-18-30(19-17-24)25-13-11-23(12-14-25)28-27(31)15-10-22-7-3-2-4-8-22/h2-4,7-8,11-14,24,26H,5-6,9-10,15-21H2,1H3,(H,28,31)
• InChIKey: BYBHGMPBFUYVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[methyl(oxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-(4-{4-[methyl(oxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-3-phenylpropanamide
• Synonyms: N-(4-{4-[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]-1-piperidinyl}phenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7780905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1156191
• LogD (pH = 7.4): 2.4514058
• Log P: 4.487872
• Molar Refractivity: 132.9793 cm^3
• Polarizability: 50.659424 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.51
• LOG S: -6.06
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8