5-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-5-oxopentanamide

• ChemBase ID: 603905
• Molecular Formular: C21H37N5O3
• Molecular Mass: 407.55018
• Monoisotopic Mass: 407.28964007
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCCC(=O)N)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCCC(=O)N
• InChI: InChI=1S/C21H37N5O3/c1-23-12-14-25(15-13-23)21(29)17-4-3-9-26(16-17)18-7-10-24(11-8-18)20(28)6-2-5-19(22)27/h17-18H,2-16H2,1H3,(H2,22,27)
• InChIKey: QFOUKGMXJYXDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-5-oxopentanamide
• IUPAC Traditional name: 5-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-5-oxopentanamide
• Synonyms: 5-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-5-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.385214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.2044625
• LogD (pH = 7.4): -3.5923982
• Log P: -1.377094
• Molar Refractivity: 112.9205 cm^3
• Polarizability: 43.92062 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.67
• LOG S: -2.91
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 6