3-[ethyl(methyl)amino]-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 632429
• Molecular Formular: C22H41N5O2
• Molecular Mass: 407.59324
• Monoisotopic Mass: 407.32602558
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCN(CC)C)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCN(CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C22H41N5O2/c1-4-23(2)11-9-21(28)25-12-7-20(8-13-25)27-10-5-6-19(18-27)22(29)26-16-14-24(3)15-17-26/h19-20H,4-18H2,1-3H3
• InChIKey: JGVGNXWNWIGUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(methyl)amino]-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-[ethyl(methyl)amino]-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: N-ethyl-N-methyl-3-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -8.543984
• LogD (pH = 7.4): -4.583878
• Log P: -0.3542637
• Molar Refractivity: 118.481 cm^3
• Polarizability: 46.059273 Å^3
• Polar Surface Area: 50.34 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: 0.95
• LOG S: -2.98
• Polar Surface Area: 50.34 Å^2
• Rotatable Bonds: 6