1-(4-{2-methoxy-5-[(2S)-4-methyl-2-(propan-2-yl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase ID: 369850
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C)CC3)c(cc2)OC)[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N1CCN(C[C@@H]1C(C)C)C
• InChI: InChI=1S/C23H35N3O4/c1-16(2)20-15-24(4)12-13-26(20)23(28)18-6-7-21(29-5)22(14-18)30-19-8-10-25(11-9-19)17(3)27/h6-7,14,16,19-20H,8-13,15H2,1-5H3/t20-/m1/s1
• InChIKey: FJNVWNVWACVBLD-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-methoxy-5-[(2S)-4-methyl-2-(propan-2-yl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{5-[(2S)-2-isopropyl-4-methylpiperazine-1-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethanone
• Synonyms: (2S)-1-{3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-2-isopropyl-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.62491
• LogD (pH = 7.4): 1.0100353
• Log P: 1.360786
• Molar Refractivity: 117.043 cm^3
• Polarizability: 45.26578 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.22
• LOG S: -0.95
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3