ethyl 4-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase ID: 355043
• Molecular Formular: C26H38N6O3
• Molecular Mass: 482.61832
• Monoisotopic Mass: 482.30053911
• SMILES: n1[nH]c(c(c1C)CCNC1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C26H38N6O3/c1-4-35-26(34)32-17-15-31(16-18-32)25(33)21-5-7-23(8-6-21)30-13-10-22(11-14-30)27-12-9-24-19(2)28-29-20(24)3/h5-8,22,27H,4,9-18H2,1-3H3,(H,28,29)
• InChIKey: LJDUDNCRRVZBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.281271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.499346
• LogD (pH = 7.4): -0.7912887
• Log P: 1.7214031
• Molar Refractivity: 139.0045 cm^3
• Polarizability: 51.913906 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -6.52
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6