(3S)-1-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)pyrrolidin-3-ol

• ChemBase ID: 848123
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H27N5O2/c26-18-7-12-24(15-18)19-3-2-17(14-21-19)20(27)23-10-4-16(5-11-23)6-13-25-9-1-8-22-25/h1-3,8-9,14,16,18,26H,4-7,10-13,15H2/t18-/m0/s1
• InChIKey: ASTZKEQYBDWGFP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)pyrrolidin-3-ol
• Synonyms: (3S)-1-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99625754
• LogD (pH = 7.4): 1.0779698
• Log P: 1.0791253
• Molar Refractivity: 116.2943 cm^3
• Polarizability: 39.161446 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -4.94
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5