N-[3-(4-{[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 839019
• Molecular Formular: C24H28ClN5O
• Molecular Mass: 437.96502
• Monoisotopic Mass: 437.19823822
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C24H28ClN5O/c25-17-6-7-21-22(14-17)29-23(28-21)8-11-26-18-9-12-30(13-10-18)20-3-1-2-19(15-20)27-24(31)16-4-5-16/h1-3,6-7,14-16,18,26H,4-5,8-13H2,(H,27,31)(H,28,29)
• InChIKey: YIQQYEIGENBNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[3-(4-{[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• Synonyms: N-[3-(4-{[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.327493
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2217885
• LogD (pH = 7.4): 1.334279
• Log P: 3.6675096
• Molar Refractivity: 125.2595 cm^3
• Polarizability: 48.689053 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.11
• LOG S: -6.26
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7