3-({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol

• ChemBase ID: 560682
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCC(O)CO)cc1
• Canonical SMILES: OCC(CNc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)O
• InChI: InChI=1S/C18H25N5O3/c24-13-16(25)11-20-17-3-2-15(10-19-17)18(26)22-8-4-14(5-9-22)12-23-7-1-6-21-23/h1-3,6-7,10,14,16,24-25H,4-5,8-9,11-13H2,(H,19,20)
• InChIKey: FHDPQHVEGSUFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol
• IUPAC Traditional name: 3-({5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol
• Synonyms: 3-[(5-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991707
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6235183
• LogD (pH = 7.4): -0.50308424
• Log P: -0.50129217
• Molar Refractivity: 110.7774 cm^3
• Polarizability: 36.859726 Å^3
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.25
• LOG S: -2.06
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 7