1-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-4-methylpiperidine-4-carbonitrile

• ChemBase ID: 475396
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: N#CC1(CCN(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H37N3O2/c1-24(19-25)11-13-27(14-12-24)16-20-7-6-10-23(15-20)29-18-22(28)17-26(2)21-8-4-3-5-9-21/h6-7,10,15,21-22,28H,3-5,8-9,11-14,16-18H2,1-2H3
• InChIKey: CMAXZNJSWDXWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-4-methylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-4-methylpiperidine-4-carbonitrile
• Synonyms: 1-(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)-4-methylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1971676
• LogD (pH = 7.4): 0.65480715
• Log P: 3.6316252
• Molar Refractivity: 117.9219 cm^3
• Polarizability: 46.213062 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -4.28
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 8