3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase ID: 350445
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-32-24-22(8-5-13-26-24)25(31)29-14-11-20(12-15-29)9-10-23(30)28-18-16-27(17-19-28)21-6-3-2-4-7-21/h2-8,13,20H,9-12,14-19H2,1H3
• InChIKey: YOJVLZWSYOUNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• Synonyms: 1-(3-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5715714
• LogD (pH = 7.4): 2.5752354
• Log P: 2.575282
• Molar Refractivity: 125.2718 cm^3
• Polarizability: 47.37685 Å^3
• Polar Surface Area: 65.98 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: 1.43
• LOG S: -4.95
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5