4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 548646
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H29N3O3/c1-16(2)25-12-9-19(10-13-25)28-21-14-17(7-8-20(21)27-3)22(26)24-15-18-6-4-5-11-23-18/h4-8,11,14,16,19H,9-10,12-13,15H2,1-3H3,(H,24,26)
• InChIKey: PVFWWOFNDKMFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0730786
• LogD (pH = 7.4): 0.5600494
• Log P: 2.1206813
• Molar Refractivity: 109.5115 cm^3
• Polarizability: 42.418343 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -2.76
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7