1-(carbamoylmethyl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}piperidine-4-carboxamide

• ChemBase ID: 832088
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: C(=O)(NCC1(c2ccc(cc2)F)CCCC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCC1(CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c21-17-5-3-16(4-6-17)20(9-1-2-10-20)14-23-19(26)15-7-11-24(12-8-15)13-18(22)25/h3-6,15H,1-2,7-14H2,(H2,22,25)(H,23,26)
• InChIKey: AEFQCRVFSOSMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16063054
• LogD (pH = 7.4): 1.4037911
• Log P: 1.6752756
• Molar Refractivity: 98.8492 cm^3
• Polarizability: 38.264004 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -3.42
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6