2-(4-methylpiperidin-1-yl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 684149
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O/c1-17-5-11-24(12-6-17)20-4-3-19(15-22-20)21(27)25-13-7-18(8-14-25)16-26-10-2-9-23-26/h2-4,9-10,15,17-18H,5-8,11-14,16H2,1H3
• InChIKey: KHXLXUMCXAGGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidin-1-yl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-(4-methylpiperidin-1-yl)-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine
• Synonyms: 2-(4-methyl-1-piperidinyl)-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.504249
• LogD (pH = 7.4): 2.5905676
• Log P: 2.5917957
• Molar Refractivity: 119.448 cm^3
• Polarizability: 40.366074 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -5.69
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4