(1S,4S)-2-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 524185
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1(c2ncc(C(=O)N3CCC(CC3)CCn3nccc3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H29N5O/c28-22(25-11-6-17(7-12-25)8-13-26-10-1-9-24-26)19-3-5-21(23-15-19)27-16-18-2-4-20(27)14-18/h1,3,5,9-10,15,17-18,20H,2,4,6-8,11-14,16H2/t18-,20-/m0/s1
• InChIKey: XJZIPPSTSPTESP-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.05
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.44

JChem

• Molar Refractivity: 121.9876 cm^3
• Polarizability: 41.479885 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.541497
• LogD (pH = 7.4): 2.6214702
• Log P: 2.6225986