3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 546397
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: N1(C(=O)CCN2CCN(CC3CCN(CC3)C)CC2)c2c(CCC1)cccc2
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C23H36N4O/c1-24-12-8-20(9-13-24)19-26-17-15-25(16-18-26)14-10-23(28)27-11-4-6-21-5-2-3-7-22(21)27/h2-3,5,7,20H,4,6,8-19H2,1H3
• InChIKey: LEWYWWDWRMOGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propan-1-one
• Synonyms: 1-(3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propanoyl)-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.844957
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.31015
• LogD (pH = 7.4): -1.268375
• Log P: 2.0225172
• Molar Refractivity: 116.3951 cm^3
• Polarizability: 45.240963 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.07
• LOG S: -3.77
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 5