4-(4-{[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 524155
• Molecular Formular: C26H27ClN6O
• Molecular Mass: 474.98518
• Monoisotopic Mass: 474.19348719
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H27ClN6O/c27-20-5-8-23-24(14-20)32-25(31-23)17-29-21-9-12-33(13-10-21)22-6-3-19(4-7-22)26(34)30-16-18-2-1-11-28-15-18/h1-8,11,14-15,21,29H,9-10,12-13,16-17H2,(H,30,34)(H,31,32)
• InChIKey: MOVNOYYTOCTTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(4-{[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-(4-{[(6-chloro-1H-benzimidazol-2-yl)methyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124043
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.24363981
• LogD (pH = 7.4): 2.0288932
• Log P: 2.9941072
• Molar Refractivity: 134.7287 cm^3
• Polarizability: 52.455803 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.29
• LOG S: -6.41
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 7