N-(1-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 487864
• Molecular Formular: C25H23N5O5
• Molecular Mass: 473.48062
• Monoisotopic Mass: 473.16991886
• SMILES: n1c(oc2c1cccc2)C1CCN(C(=O)Cn2ncc(c2)NC(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c(o1)cccc2)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H23N5O5/c31-23(29-9-7-16(8-10-29)25-28-19-3-1-2-4-20(19)35-25)14-30-13-18(12-26-30)27-24(32)17-5-6-21-22(11-17)34-15-33-21/h1-6,11-13,16H,7-10,14-15H2,(H,27,32)
• InChIKey: YJYHUNWCEHLCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(1-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{2-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.53136
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9739858
• LogD (pH = 7.4): 1.974003
• Log P: 1.9740034
• Molar Refractivity: 136.864 cm^3
• Polarizability: 48.700798 Å^3
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.72
• LOG S: -5.0
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 5