4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methyl-1H-1,3-benzodiazol-7-yl)benzamide

• ChemBase ID: 654695
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(NC(=O)c2ccc(CN3C[C@H](CC3)O)cc2)c2[nH]cnc2ccc1C
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)C(=O)Nc1c(C)ccc2c1[nH]cn2
• InChI: InChI=1S/C20H22N4O2/c1-13-2-7-17-19(22-12-21-17)18(13)23-20(26)15-5-3-14(4-6-15)10-24-9-8-16(25)11-24/h2-7,12,16,25H,8-11H2,1H3,(H,21,22)(H,23,26)/t16-/m0/s1
• InChIKey: QVNMRBPKEMBOBR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methyl-1H-1,3-benzodiazol-7-yl)benzamide
• IUPAC Traditional name: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-methyl-3H-1,3-benzodiazol-4-yl)benzamide
• Synonyms: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methyl-1H-benzimidazol-7-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742321
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3350711
• LogD (pH = 7.4): 0.9378803
• Log P: 2.0643067
• Molar Refractivity: 102.9448 cm^3
• Polarizability: 39.645157 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.76
• LOG S: -3.26
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4