4-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 339606
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: n1n(ccc1)CCCN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCCn1cccn1)NCc1ccccn1
• InChI: InChI=1S/C24H29N5O2/c30-24(26-19-21-5-1-2-12-25-21)20-6-8-22(9-7-20)31-23-10-17-28(18-11-23)14-4-16-29-15-3-13-27-29/h1-3,5-9,12-13,15,23H,4,10-11,14,16-19H2,(H,26,30)
• InChIKey: IWPPACHSZIDJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-({1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 4-({1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3852829
• LogD (pH = 7.4): 0.25911635
• Log P: 1.7945102
• Molar Refractivity: 131.7387 cm^3
• Polarizability: 46.221973 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.92
• LOG S: -5.14
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9