N-cyclopropyl-4-methoxy-3-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 737900
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(cn(nc1)C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cnn(c1)C)C(=O)NC1CC1
• InChI: InChI=1S/C21H28N4O3/c1-24-13-15(12-22-24)14-25-9-7-18(8-10-25)28-20-11-16(3-6-19(20)27-2)21(26)23-17-4-5-17/h3,6,11-13,17-18H,4-5,7-10,14H2,1-2H3,(H,23,26)
• InChIKey: RQZBTNCQAKIJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-cyclopropyl-4-methoxy-3-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77116513
• LogD (pH = 7.4): 0.9239543
• Log P: 1.3769234
• Molar Refractivity: 119.1378 cm^3
• Polarizability: 41.16835 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -3.96
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6