2-methoxy-4-[(1E)-3-[3-(pyrrolidin-1-yl)piperidin-1-yl]prop-1-en-1-yl]phenol

• ChemBase ID: 321801
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C2CN(C/C=C/c3cc(c(cc3)O)OC)CCC2)CCCC1
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)N2CCCC2)ccc1O
• InChI: InChI=1S/C19H28N2O2/c1-23-19-14-16(8-9-18(19)22)6-4-10-20-11-5-7-17(15-20)21-12-2-3-13-21/h4,6,8-9,14,17,22H,2-3,5,7,10-13,15H2,1H3/b6-4+
• InChIKey: LWOJFTNWRLIUHA-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(1E)-3-[3-(pyrrolidin-1-yl)piperidin-1-yl]prop-1-en-1-yl]phenol
• IUPAC Traditional name: 2-methoxy-4-[(1E)-3-[3-(pyrrolidin-1-yl)piperidin-1-yl]prop-1-en-1-yl]phenol
• Synonyms: 2-methoxy-4-{(1E)-3-[3-(1-pyrrolidinyl)-1-piperidinyl]-1-propen-1-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.774858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71937
• LogD (pH = 7.4): 0.25843686
• Log P: 2.27023
• Molar Refractivity: 96.1347 cm^3
• Polarizability: 36.9897 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.41
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4