1-[1-(3-cyanophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperidine-4-carboxamide

• ChemBase ID: 676573
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(#CC1(O)CCCC1)C(N1CCC(C(=O)N)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(N1CCC(CC1)C(=O)N)C#CC1(O)CCCC1
• InChI: InChI=1S/C21H25N3O2/c22-15-16-4-3-5-18(14-16)19(6-11-21(26)9-1-2-10-21)24-12-7-17(8-13-24)20(23)25/h3-5,14,17,19,26H,1-2,7-10,12-13H2,(H2,23,25)
• InChIKey: YUIFJXZQWDQWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-cyanophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(3-cyanophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperidine-4-carboxamide
• Synonyms: 1-[1-(3-cyanophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4442932
• LogD (pH = 7.4): 1.9413438
• Log P: 2.1588864
• Molar Refractivity: 101.3551 cm^3
• Polarizability: 38.73333 Å^3
• Polar Surface Area: 90.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -3.05
• Polar Surface Area: 90.35 Å^2
• Rotatable Bonds: 5