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

• ChemBase ID: 322370
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NC(Cc2ncccc2)C)CC1
• Canonical SMILES: CC(Cc1ccccn1)NC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32N4O3/c1-20(16-24-4-2-3-13-29-24)31-23-11-14-32(15-12-23)25-8-6-22(7-9-25)28(33)30-18-21-5-10-26-27(17-21)35-19-34-26/h2-10,13,17,20,23,31H,11-12,14-16,18-19H2,1H3,(H,30,33)
• InChIKey: AGOANAQXTXPVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680734
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.16378084
• LogD (pH = 7.4): 0.9382917
• Log P: 3.388931
• Molar Refractivity: 136.0493 cm^3
• Polarizability: 52.34319 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: 3.02
• LOG S: -5.52
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8