methyl 4-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)amino]benzoate

• ChemBase ID: 644293
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H28N4O3/c1-25(15-12-18-6-3-4-13-23-18)20-7-5-14-26(16-20)22(28)24-19-10-8-17(9-11-19)21(27)29-2/h3-4,6,8-11,13,20H,5,7,12,14-16H2,1-2H3,(H,24,28)
• InChIKey: IANPAZSPGGTNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)amino]benzoate
• IUPAC Traditional name: methyl 4-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonylamino)benzoate
• Synonyms: methyl 4-{[(3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.641283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26288342
• LogD (pH = 7.4): 1.4910371
• Log P: 2.6377342
• Molar Refractivity: 113.2796 cm^3
• Polarizability: 43.071655 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -4.54
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6