1-(1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-one

• ChemBase ID: 585387
• Molecular Formular: C23H37N3O3S
• Molecular Mass: 435.62318
• Monoisotopic Mass: 435.25556306
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(C(=O)CC)CCC1)CC1CCCCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C23H37N3O3S/c1-2-22(27)20-9-6-12-25(15-20)16-21-13-24-23(30(28,29)17-19-10-11-19)26(21)14-18-7-4-3-5-8-18/h13,18-20H,2-12,14-17H2,1H3
• InChIKey: XFWUMGRBHDSPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-one
• IUPAC Traditional name: 1-(1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}piperidin-3-yl)propan-1-one
• Synonyms: 1-[1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-3-piperidinyl]-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.116575
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.591928
• LogD (pH = 7.4): 3.7678626
• Log P: 3.7706375
• Molar Refractivity: 119.8165 cm^3
• Polarizability: 47.466595 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.27
• LOG S: -2.74
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 8