3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase ID: 360576
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(Cc3[nH]ncc3)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N(Cc1ccn[nH]1)C)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-24(14-17-7-10-22-23-17)20(26)16-3-2-4-19(13-16)28-18-8-11-25(12-9-18)21(27)15-5-6-15/h2-4,7,10,13,15,18H,5-6,8-9,11-12,14H2,1H3,(H,22,23)
• InChIKey: UHIJBWGEFZIGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0955762
• LogD (pH = 7.4): 1.095719
• Log P: 1.0957218
• Molar Refractivity: 106.692 cm^3
• Polarizability: 40.26437 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -4.0
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6