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

• ChemBase ID: 695015
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H31N3O4/c1-23-11-13-24(14-12-23)20(26)9-8-17-5-4-10-25(16-17)21(27)18-6-3-7-19(15-18)22(28)29-2/h3,6-7,15,17H,4-5,8-14,16H2,1-2H3
• InChIKey: FUMLYXCLSPZXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.018526807
• LogD (pH = 7.4): 1.3836584
• Log P: 1.5464789
• Molar Refractivity: 112.1018 cm^3
• Polarizability: 42.814407 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.36
• LOG S: -1.81
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5