methyl 3-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}benzoate

• ChemBase ID: 540357
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C23H33N3O4/c1-3-24-13-15-25(16-14-24)21(27)8-7-18-9-11-26(12-10-18)22(28)19-5-4-6-20(17-19)23(29)30-2/h4-6,17-18H,3,7-16H2,1-2H3
• InChIKey: RPDPFOZEERMYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}benzoate
• IUPAC Traditional name: methyl 3-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}benzoate
• Synonyms: methyl 3-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0021643299
• LogD (pH = 7.4): 1.557878
• Log P: 1.825333
• Molar Refractivity: 116.9274 cm^3
• Polarizability: 44.651844 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.01
• LOG S: -2.69
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5