3-[(cyclohexylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 829917
• Molecular Formular: C23H33N5O3S
• Molecular Mass: 459.60482
• Monoisotopic Mass: 459.23041094
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCC1CCCCC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCC2CCCCC2)cc(c1)S(=O)(=O)N1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C23H33N5O3S/c29-23(25-9-13-27-12-8-24-18-27)20-14-21(26-17-19-6-2-1-3-7-19)16-22(15-20)32(30,31)28-10-4-5-11-28/h8,12,14-16,18-19,26H,1-7,9-11,13,17H2,(H,25,29)
• InChIKey: OJGKPVADXJPJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclohexylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 3-[(cyclohexylmethyl)amino]-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 3-[(cyclohexylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4673063
• LogD (pH = 7.4): 1.9333231
• Log P: 2.0007308
• Molar Refractivity: 127.4047 cm^3
• Polarizability: 48.48787 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.57
• LOG S: -6.28
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8