4-[1-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)piperidin-4-yl]pyridine

• ChemBase ID: 737341
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N2CCC(CC2)c2ccncc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H31N3O2/c26-21(19-5-2-1-3-6-19)25-14-4-7-20(25)22(27)24-15-10-18(11-16-24)17-8-12-23-13-9-17/h8-9,12-13,18-20H,1-7,10-11,14-16H2
• InChIKey: OEUWZUACYKJHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)piperidin-4-yl]pyridine
• IUPAC Traditional name: 4-[1-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)piperidin-4-yl]pyridine
• Synonyms: 4-{1-[1-(cyclohexylcarbonyl)prolyl]-4-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2050872
• LogD (pH = 7.4): 2.3185134
• Log P: 2.3202293
• Molar Refractivity: 105.0767 cm^3
• Polarizability: 40.96467 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -2.61
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3