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

• ChemBase ID: 451149
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(CC1)NCCCn1nccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCn1cccn1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H31N5O3/c32-26(28-18-20-3-8-24-25(17-20)34-19-33-24)21-4-6-23(7-5-21)30-15-9-22(10-16-30)27-11-1-13-31-14-2-12-29-31/h2-8,12,14,17,22,27H,1,9-11,13,15-16,18-19H2,(H,28,32)
• InChIKey: ZLTDPHXAIXTPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7968844
• LogD (pH = 7.4): -0.3769073
• Log P: 2.4366114
• Molar Refractivity: 142.8554 cm^3
• Polarizability: 50.049595 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.77
• LOG S: -5.5
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 9