1-({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-2-ol

• ChemBase ID: 501357
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCC(O)C)cc1
• Canonical SMILES: CC(CNc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)O
• InChI: InChI=1S/C18H25N5O2/c1-14(24)11-19-17-4-3-16(12-20-17)18(25)22-9-5-15(6-10-22)13-23-8-2-7-21-23/h2-4,7-8,12,14-15,24H,5-6,9-11,13H2,1H3,(H,19,20)
• InChIKey: DWISQJRGPFSVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-2-ol
• IUPAC Traditional name: 1-({5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-2-ol
• Synonyms: 1-[(5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4231578
• LogD (pH = 7.4): 0.54382175
• Log P: 0.54561776
• Molar Refractivity: 109.2337 cm^3
• Polarizability: 36.21028 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.35
• LOG S: -4.15
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6