1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase ID: 790181
• Molecular Formular: C18H27ClN4O
• Molecular Mass: 350.88618
• Monoisotopic Mass: 350.18733918
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H27ClN4O/c1-21-9-3-2-4-16(21)6-8-18(24)23-12-10-22(11-13-23)17-7-5-15(19)14-20-17/h5,7,14,16H,2-4,6,8-13H2,1H3
• InChIKey: RFIPCQIPAPZOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-[3-(1-methyl-2-piperidinyl)propanoyl]piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.35
• LOG S: -3.77
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 98.4649 cm^3
• Polarizability: 37.662678 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9243607
• LogD (pH = 7.4): 0.47191343
• Log P: 2.463439