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

• ChemBase ID: 574101
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2CC(O)CCC2)cc1
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H27N5O2/c26-18-3-1-9-24(15-18)19-5-4-17(13-21-19)20(27)23-11-6-16(7-12-23)14-25-10-2-8-22-25/h2,4-5,8,10,13,16,18,26H,1,3,6-7,9,11-12,14-15H2
• InChIKey: VRTLIFANWMGRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1468451
• LogD (pH = 7.4): 1.2287151
• Log P: 1.2298731
• Molar Refractivity: 116.2609 cm^3
• Polarizability: 39.161434 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -5.08
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4