4-(3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase ID: 335548
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C24H29N3O2/c1-24(2,29)11-8-18-4-3-5-21(16-18)23(28)26-13-9-20(10-14-26)22-25-12-15-27(22)17-19-6-7-19/h3-5,12,15-16,19-20,29H,6-7,9-10,13-14,17H2,1-2H3
• InChIKey: ANURXKIXMFVGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-[3-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)phenyl]-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2730823
• LogD (pH = 7.4): 2.9229167
• Log P: 2.9534345
• Molar Refractivity: 112.465 cm^3
• Polarizability: 43.32076 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -4.0
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6