(1-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)methanol

• ChemBase ID: 578058
• Molecular Formular: C20H29N3O4S
• Molecular Mass: 407.52696
• Monoisotopic Mass: 407.18787742
• SMILES: c1(n(c(cn1)CN1C(CO)CCCC1)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCCCC1CO
• InChI: InChI=1S/C20H29N3O4S/c1-27-11-12-28(25,26)20-21-13-19(15-22-10-6-5-9-18(22)16-24)23(20)14-17-7-3-2-4-8-17/h2-4,7-8,13,18,24H,5-6,9-12,14-16H2,1H3
• InChIKey: OFCGWBMGHBLZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}piperidin-2-yl)methanol
• Synonyms: [1-({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.06
• LOG S: -1.51
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.2343525
• LogD (pH = 7.4): 1.5092077
• Log P: 1.5141263
• Molar Refractivity: 109.0706 cm^3
• Polarizability: 43.193333 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.111549
• H Acceptors: 6