N-[2-(1-methylpiperidin-2-yl)ethyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide

• ChemBase ID: 342140
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C20H32N4O2/c1-24-13-3-2-4-17(24)11-12-21-20(26)15-5-10-19(22-14-15)23-16-6-8-18(25)9-7-16/h5,10,14,16-18,25H,2-4,6-9,11-13H2,1H3,(H,21,26)(H,22,23)/t16-,17?,18-
• InChIKey: UWMXCECBOYZKLR-KFZAHXERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• Synonyms: 6-[(trans-4-hydroxycyclohexyl)amino]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.542874
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0993805
• LogD (pH = 7.4): -0.49939483
• Log P: 1.2984148
• Molar Refractivity: 105.7639 cm^3
• Polarizability: 39.874332 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.38
• LOG S: -3.91
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6