N-[3-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide

• ChemBase ID: 860470
• Molecular Formular: C28H32N6O2
• Molecular Mass: 484.59268
• Monoisotopic Mass: 484.25867429
• SMILES: n1nc2c(n1CCCNC1CCN(c3cc(NC(=O)c4c(OC)cccc4)ccc3)CC1)cccc2
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C28H32N6O2/c1-36-27-13-5-2-10-24(27)28(35)30-22-8-6-9-23(20-22)33-18-14-21(15-19-33)29-16-7-17-34-26-12-4-3-11-25(26)31-32-34/h2-6,8-13,20-21,29H,7,14-19H2,1H3,(H,30,35)
• InChIKey: DHMFBSDJJKSKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• IUPAC Traditional name: N-[3-(4-{[3-(1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• Synonyms: N-[3-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}-1-piperidinyl)phenyl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982557
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.73706675
• LogD (pH = 7.4): 1.1591495
• Log P: 3.9726543
• Molar Refractivity: 154.8102 cm^3
• Polarizability: 55.094505 Å^3
• Polar Surface Area: 84.31 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: 3.84
• LOG S: -6.35
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 8