3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 859709
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(NC1CCNC1)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)NC1CNCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(25-19-6-11-24-15-19)18-2-1-3-21(14-18)28-20-7-12-26(13-8-20)16-17-4-9-23-10-5-17/h1-5,9-10,14,19-20,24H,6-8,11-13,15-16H2,(H,25,27)
• InChIKey: UJINAVVNVKJAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.677968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6825895
• LogD (pH = 7.4): -2.4969819
• Log P: 1.0072962
• Molar Refractivity: 109.6941 cm^3
• Polarizability: 42.539234 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -1.21
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6