3-cyano-N-[(1R,3S)-3-(4-ethoxypiperidine-1-carbonyl)cyclopentyl]-5-fluorobenzamide

• ChemBase ID: 657865
• Molecular Formular: C21H26FN3O3
• Molecular Mass: 387.4478432
• Monoisotopic Mass: 387.19581993
• SMILES: C(=O)(N1CCC(CC1)OCC)[C@@H]1C[C@H](NC(=O)c2cc(C#N)cc(c2)F)CC1
• Canonical SMILES: CCOC1CCN(CC1)C(=O)[C@H]1CC[C@H](C1)NC(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C21H26FN3O3/c1-2-28-19-5-7-25(8-6-19)21(27)15-3-4-18(12-15)24-20(26)16-9-14(13-23)10-17(22)11-16/h9-11,15,18-19H,2-8,12H2,1H3,(H,24,26)/t15-,18+/m0/s1
• InChIKey: SMDSZMWOVFNXQW-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-[(1R,3S)-3-(4-ethoxypiperidine-1-carbonyl)cyclopentyl]-5-fluorobenzamide
• IUPAC Traditional name: 3-cyano-N-[(1R,3S)-3-(4-ethoxypiperidine-1-carbonyl)cyclopentyl]-5-fluorobenzamide
• Synonyms: 3-cyano-N-{(1R*,3S*)-3-[(4-ethoxy-1-piperidinyl)carbonyl]cyclopentyl}-5-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5822093
• LogD (pH = 7.4): 1.5822101
• Log P: 1.5822103
• Molar Refractivity: 103.4639 cm^3
• Polarizability: 39.096077 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.54
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 5