3-(1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-ol

• ChemBase ID: 327574
• Molecular Formular: C22H39N3O4S
• Molecular Mass: 441.62776
• Monoisotopic Mass: 441.26612774
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CC(CCC1)CCCO)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCCC(C1)CCCO
• InChI: InChI=1S/C22H39N3O4S/c1-29-15-13-25-20(18-24-12-6-8-19(17-24)9-7-14-26)16-23-22(25)30(27,28)21-10-4-2-3-5-11-21/h16,19,21,26H,2-15,17-18H2,1H3
• InChIKey: JVABQSBUOZPIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-yl)propan-1-ol
• Synonyms: 3-(1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.785685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9920679
• LogD (pH = 7.4): 2.615337
• Log P: 2.6334481
• Molar Refractivity: 120.0436 cm^3
• Polarizability: 47.60419 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.74
• LOG S: -2.58
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 9