ethyl 2-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)amino]acetate

• ChemBase ID: 597207
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)NCC(=O)OCC)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-25-17(23)13-20-18(24)22-11-6-8-16(14-22)21(2)12-9-15-7-4-5-10-19-15/h4-5,7,10,16H,3,6,8-9,11-14H2,1-2H3,(H,20,24)
• InChIKey: VXFFVOGXUXGWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)amino]acetate
• IUPAC Traditional name: ethyl 2-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonylamino)acetate
• Synonyms: ethyl N-[(3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)carbonyl]glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.735283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3032498
• LogD (pH = 7.4): -0.5493284
• Log P: 0.597374
• Molar Refractivity: 95.2982 cm^3
• Polarizability: 37.21674 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -3.54
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6