(1S,2S)-2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)cyclohexan-1-ol

• ChemBase ID: 477840
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N[C@@H]2[C@@H](O)CCCC2)cc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c26-19-4-2-1-3-18(19)23-20-6-5-16(15-22-20)21(27)25-9-7-17(8-10-25)24-11-13-28-14-12-24/h5-6,15,17-19,26H,1-4,7-14H2,(H,22,23)/t18-,19-/m0/s1
• InChIKey: KATFTAWYRHQAIT-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-({5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589606
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3455107
• LogD (pH = 7.4): 0.34987155
• Log P: 0.6534741
• Molar Refractivity: 110.1815 cm^3
• Polarizability: 41.694126 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -3.6
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 4