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

• ChemBase ID: 401909
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: c1(n(ncc1)C1CCN(Cc2cnccc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H23N5O3/c28-22(17-3-4-19-20(12-17)30-15-29-19)25-21-5-9-24-27(21)18-6-10-26(11-7-18)14-16-2-1-8-23-13-16/h1-5,8-9,12-13,18H,6-7,10-11,14-15H2,(H,25,28)
• InChIKey: ACHLRXHAJGYIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1123495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7961194
• LogD (pH = 7.4): 0.9746551
• Log P: 1.7391219
• Molar Refractivity: 123.4219 cm^3
• Polarizability: 42.681145 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.16
• LOG S: -3.72
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5