N-cyclopentyl-4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]benzamide

• ChemBase ID: 846337
• Molecular Formular: C23H33N5OS
• Molecular Mass: 427.60602
• Monoisotopic Mass: 427.2405817
• SMILES: c1(n(ccn1)C)SCCNC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCSc1nccn1C)NC1CCCC1
• InChI: InChI=1S/C23H33N5OS/c1-27-16-12-25-23(27)30-17-13-24-19-10-14-28(15-11-19)21-8-6-18(7-9-21)22(29)26-20-4-2-3-5-20/h6-9,12,16,19-20,24H,2-5,10-11,13-15,17H2,1H3,(H,26,29)
• InChIKey: VDXGWMIYHVPQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]benzamide
• IUPAC Traditional name: N-cyclopentyl-4-[4-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]benzamide
• Synonyms: N-cyclopentyl-4-[4-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)-1-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1754544
• LogD (pH = 7.4): 0.9816198
• Log P: 3.1137748
• Molar Refractivity: 125.4072 cm^3
• Polarizability: 47.701725 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -6.38
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8