N-phenyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-amine

• ChemBase ID: 721312
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: C(=O)(N1CC(Nc2ccccc2)CCC1)C1(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C21H31N3O/c25-20(21(12-4-5-13-21)24-15-6-7-16-24)23-14-8-11-19(17-23)22-18-9-2-1-3-10-18/h1-3,9-10,19,22H,4-8,11-17H2
• InChIKey: SYNGXBRYMRBAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-amine
• IUPAC Traditional name: N-phenyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-amine
• Synonyms: N-phenyl-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17017597
• LogD (pH = 7.4): 1.4527974
• Log P: 3.0372722
• Molar Refractivity: 103.1763 cm^3
• Polarizability: 39.650352 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.1
• LOG S: -3.67
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4