4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 614173
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(CC1)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCC1COc2c(O1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C28H32N4O3/c33-28(31-19-21-4-3-14-29-18-21)22-7-9-24(10-8-22)32-16-12-23(13-17-32)30-15-11-25-20-34-26-5-1-2-6-27(26)35-25/h1-10,14,18,23,25,30H,11-13,15-17,19-20H2,(H,31,33)
• InChIKey: OPAFYLFNIVEFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607462
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.55853295
• LogD (pH = 7.4): 0.09167685
• Log P: 2.740745
• Molar Refractivity: 136.6558 cm^3
• Polarizability: 52.424274 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.35
• LOG S: -6.19
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8