N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 423110
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(CC1)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCOc1cccnc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32N4O4/c33-28(31-18-21-4-9-26-27(17-21)36-20-35-26)22-5-7-24(8-6-22)32-14-10-23(11-15-32)30-13-2-16-34-25-3-1-12-29-19-25/h1,3-9,12,17,19,23,30H,2,10-11,13-16,18,20H2,(H,31,33)
• InChIKey: GUGJSAAZEMIKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[3-(3-pyridinyloxy)propyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680734
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6624424
• LogD (pH = 7.4): -2.6148587E-4
• Log P: 2.6334078
• Molar Refractivity: 138.2583 cm^3
• Polarizability: 53.10001 Å^3
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.56
• LOG S: -5.41
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 10