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

• ChemBase ID: 691135
• Molecular Formular: C25H25N5O3
• Molecular Mass: 443.4977
• Monoisotopic Mass: 443.19573969
• SMILES: c1(n(ncc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N5O3/c31-25(17-5-6-22-23(13-17)33-16-32-22)28-24-7-10-27-30(24)19-8-11-29(12-9-19)15-18-14-26-21-4-2-1-3-20(18)21/h1-7,10,13-14,19,26H,8-9,11-12,15-16H2,(H,28,31)
• InChIKey: SHOGAGPOEGQJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.111786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1718493
• LogD (pH = 7.4): 1.3953247
• Log P: 3.0555563
• Molar Refractivity: 136.6653 cm^3
• Polarizability: 48.767742 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.65
• LOG S: -5.05
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5