(1r,4r)-4-[({3-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]cyclohexan-1-ol

• ChemBase ID: 827679
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CN[C@@H]1CC[C@H](CC1)O)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H34N2O4/c1-26-20-9-4-16(13-22-17-5-7-18(24)8-6-17)12-21(20)27-15-19(25)14-23-10-2-3-11-23/h4,9,12,17-19,22,24-25H,2-3,5-8,10-11,13-15H2,1H3/t17-,18-,19?
• InChIKey: MZZRUELQTGUUKP-GAZRBOARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[({3-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[({3-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• Synonyms: trans-4-({3-[2-hydroxy-3-(1-pyrrolidinyl)propoxy]-4-methoxybenzyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Log P: 1.4229112
• Molar Refractivity: 106.4387 cm^3
• Polarizability: 42.136345 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.051031
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.869024
• LogD (pH = 7.4): -2.1622875

供应商提供(Chembridge)

• Log P: 1.03
• LOG S: -2.02
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 3