1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 637775
• Molecular Formular: C20H35N5O
• Molecular Mass: 361.5248
• Monoisotopic Mass: 361.28416077
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCC)CC1)C(N1CCN(CC1)C)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H35N5O/c1-4-5-9-24-12-8-21-19(24)18-6-10-25(11-7-18)20(26)17(2)23-15-13-22(3)14-16-23/h8,12,17-18H,4-7,9-11,13-16H2,1-3H3
• InChIKey: DCMVTCSSGCLXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
• Synonyms: 1-{2-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-1-methyl-2-oxoethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3454676
• LogD (pH = 7.4): 1.0190983
• Log P: 1.546318
• Molar Refractivity: 106.1943 cm^3
• Polarizability: 41.170963 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -3.09
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6