2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase ID: 629701
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: c1(C(=O)N(Cc2[nH]ncc2)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccn[nH]1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N4O4/c1-25(14-16-7-10-23-24-16)22(28)19-13-18(29-2)5-6-20(19)30-17-8-11-26(12-9-17)21(27)15-3-4-15/h5-7,10,13,15,17H,3-4,8-9,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: WFVHWZMQHQOPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• Synonyms: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93790495
• LogD (pH = 7.4): 0.93804765
• Log P: 0.9380506
• Molar Refractivity: 113.1552 cm^3
• Polarizability: 42.802002 Å^3
• Polar Surface Area: 87.76 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: 0.15
• LOG S: -3.68
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 6