(3S,4R)-3-methoxy-1-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]piperidin-4-amine

• ChemBase ID: 328593
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)C2CCN(C(=O)c3ncccc3)CC2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H26N4O3/c1-25-16-12-22(11-7-14(16)19)17(23)13-5-9-21(10-6-13)18(24)15-4-2-3-8-20-15/h2-4,8,13-14,16H,5-7,9-12,19H2,1H3/t14-,16+/m1/s1
• InChIKey: ORTFCWHPDDXMFY-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-methoxy-1-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]piperidin-4-amine
• Synonyms: (3S*,4R*)-3-methoxy-1-{[1-(pyridin-2-ylcarbonyl)piperidin-4-yl]carbonyl}piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.647198
• LogD (pH = 7.4): -2.5546067
• Log P: -0.6830541
• Molar Refractivity: 93.6285 cm^3
• Polarizability: 36.3647 Å^3
• Polar Surface Area: 88.76 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: -1.3
• LOG S: -1.93
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 3