(1-{5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-yl)methanol

• ChemBase ID: 793393
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O2/c27-16-18-3-1-9-25(14-18)20-5-4-19(13-22-20)21(28)24-11-6-17(7-12-24)15-26-10-2-8-23-26/h2,4-5,8,10,13,17-18,27H,1,3,6-7,9,11-12,14-16H2
• InChIKey: HUHPKHCOLZAXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-yl)methanol
• Synonyms: [1-(5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1876932
• LogD (pH = 7.4): 1.2734091
• Log P: 1.2746276
• Molar Refractivity: 121.2009 cm^3
• Polarizability: 40.99871 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: 0.69
• LOG S: -5.36
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5