3-(1-methylpiperidin-2-yl)-1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 399574
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H30N4O/c1-16-15-18(8-9-20-16)22-11-13-23(14-12-22)19(24)7-6-17-5-3-4-10-21(17)2/h8-9,15,17H,3-7,10-14H2,1-2H3
• InChIKey: DXZKYFMSQWUXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-(2-methyl-4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4071736
• LogD (pH = 7.4): -1.8456588
• Log P: 1.396307
• Molar Refractivity: 97.9381 cm^3
• Polarizability: 37.54761 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.11
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4