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

• ChemBase ID: 365941
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H29N3O3/c1-17(16-27-2)25-12-9-20(10-13-25)28-21-8-5-6-18(14-21)22(26)24-15-19-7-3-4-11-23-19/h3-8,11,14,17,20H,9-10,12-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: OQXMPXXVHJOIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1519454
• LogD (pH = 7.4): 0.57796717
• Log P: 1.8745692
• Molar Refractivity: 109.3432 cm^3
• Polarizability: 42.433537 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -4.03
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7