4-(1-{6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine

• ChemBase ID: 432654
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: N1(c2ncc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)C[C@H](NC[C@@H]1C)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C21H33N5O2/c1-16-15-26(17(2)13-22-16)20-4-3-18(14-23-20)21(27)25-7-5-19(6-8-25)24-9-11-28-12-10-24/h3-4,14,16-17,19,22H,5-13,15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: VUCXKRQJNBSCSI-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine
• IUPAC Traditional name: 4-(1-{6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine
• Synonyms: 4-[1-({6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyridin-3-yl}carbonyl)piperidin-4-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.082345
• LogD (pH = 7.4): -1.029166
• Log P: 0.86159456
• Molar Refractivity: 111.6336 cm^3
• Polarizability: 42.587605 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -3.31
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3