1-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxamide

• ChemBase ID: 825045
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)CC(C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C22H33N3O4/c1-15(2)24-11-8-18(9-12-24)29-20-13-16(6-7-19(20)28-3)22(27)25-10-4-5-17(14-25)21(23)26/h6-7,13,15,17-18H,4-5,8-12,14H2,1-3H3,(H2,23,26)
• InChIKey: HOXDCMVQHBDCTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}piperidine-3-carboxamide
• Synonyms: 1-{3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3926935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9971867
• LogD (pH = 7.4): -0.38141966
• Log P: 1.1781603
• Molar Refractivity: 112.5248 cm^3
• Polarizability: 43.4278 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.17
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 4