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

• ChemBase ID: 562296
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: C(=O)(c1ncccc1O)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c26-17-5-3-9-22-18(17)20(27)24-11-6-15(7-12-24)19-23-10-13-25(19)14-16-4-1-2-8-21-16/h1-5,8-10,13,15,26H,6-7,11-12,14H2
• InChIKey: SKJUAPBHQTTXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC Traditional name: 2-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-3-ol
• Synonyms: 2-({4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5810676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1085333
• LogD (pH = 7.4): 1.5874118
• Log P: 1.6686707
• Molar Refractivity: 100.4037 cm^3
• Polarizability: 38.231495 Å^3
• Polar Surface Area: 84.14 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: 0.63
• LOG S: -1.09
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4