N-(pyridin-3-yl)-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 432640
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1([C@H](CN2CCCC2)CCC1)Cc1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC[C@H]1CN1CCCC1)Nc1cccnc1
• InChI: InChI=1S/C22H28N4O/c27-22(24-20-8-4-10-23-15-20)19-7-3-6-18(14-19)16-26-13-5-9-21(26)17-25-11-1-2-12-25/h3-4,6-8,10,14-15,21H,1-2,5,9,11-13,16-17H2,(H,24,27)/t21-/m0/s1
• InChIKey: XSHKHIVPFUYFLL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(pyridin-3-yl)-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-pyridin-3-yl-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.630016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0314363
• LogD (pH = 7.4): 0.2276043
• Log P: 2.6788614
• Molar Refractivity: 110.7486 cm^3
• Polarizability: 42.05889 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.58
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6