3-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol

• ChemBase ID: 726375
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C18H28N4O3/c23-11-1-6-19-17-3-2-15(14-20-17)18(24)22-7-4-16(5-8-22)21-9-12-25-13-10-21/h2-3,14,16,23H,1,4-13H2,(H,19,20)
• InChIKey: NBJZOFRYEFGKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
• IUPAC Traditional name: 3-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
• Synonyms: 3-({5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9330635
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7132506
• LogD (pH = 7.4): -1.0051006
• Log P: -0.70103514
• Molar Refractivity: 98.9635 cm^3
• Polarizability: 36.905853 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.04
• LOG S: -2.16
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 6