1-cycloheptanecarbonyl-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 843317
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CCCCCC2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)C1CCCCCC1
• InChI: InChI=1S/C20H31N3O/c24-20(18-5-3-1-2-4-6-18)22-12-9-17(10-13-22)19-21-11-14-23(19)15-16-7-8-16/h11,14,16-18H,1-10,12-13,15H2
• InChIKey: AXQRYOADMGVTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptanecarbonyl-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-cycloheptanecarbonyl-4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(cycloheptylcarbonyl)-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5733304
• LogD (pH = 7.4): 3.2231674
• Log P: 3.253685
• Molar Refractivity: 96.0929 cm^3
• Polarizability: 37.387978 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.39
• LOG S: -4.5
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4