1-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-4-carbonitrile

• ChemBase ID: 477192
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: N#CC1(CCN(Cc2cc(c(OCC(CN(CC)CC)O)cc2)OC)CC1)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCC(CC1)(C)C#N)O)CC
• InChI: InChI=1S/C22H35N3O3/c1-5-24(6-2)15-19(26)16-28-20-8-7-18(13-21(20)27-4)14-25-11-9-22(3,17-23)10-12-25/h7-8,13,19,26H,5-6,9-12,14-16H2,1-4H3
• InChIKey: OZJFKJICRPGSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-4-carbonitrile
• Synonyms: 1-{4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}-4-methylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Polarizability: 43.928394 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.079081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.986863
• LogD (pH = 7.4): 0.13685934
• Log P: 2.3882995
• Molar Refractivity: 112.8681 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 10
• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -3.21