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

• ChemBase ID: 523129
• Molecular Formular: C20H21N5O4
• Molecular Mass: 395.41184
• Monoisotopic Mass: 395.15935418
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1nocc1
• InChI: InChI=1S/C20H21N5O4/c26-20(14-1-2-17-18(11-14)28-13-27-17)22-19-3-7-21-25(19)16-4-8-24(9-5-16)12-15-6-10-29-23-15/h1-3,6-7,10-11,16H,4-5,8-9,12-13H2,(H,22,26)
• InChIKey: BTAPCVGYPYCBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112346
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0374076
• LogD (pH = 7.4): 1.2766536
• Log P: 1.4028116
• Molar Refractivity: 116.4986 cm^3
• Polarizability: 39.61738 Å^3
• Polar Surface Area: 94.65 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: 0.64
• LOG S: -3.25
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 5