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

• ChemBase ID: 831602
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3ccncc3)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H29N3O3/c1-16(2)25-12-8-19(9-13-25)28-21-14-18(4-5-20(21)27-3)22(26)24-15-17-6-10-23-11-7-17/h4-7,10-11,14,16,19H,8-9,12-13,15H2,1-3H3,(H,24,26)
• InChIKey: VTOOCUCEMASLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.642395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2463055
• LogD (pH = 7.4): 0.4771264
• Log P: 2.0392094
• Molar Refractivity: 110.0337 cm^3
• Polarizability: 42.417255 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