{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase ID: 641538
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C19H27NO4/c1-3-5-19(14-21)6-4-7-20(13-19)12-15-10-17-18(11-16(15)22-2)24-9-8-23-17/h3,10-11,21H,1,4-9,12-14H2,2H3
• InChIKey: LOXGTFMOYLOJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• Synonyms: {3-allyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24914774
• LogD (pH = 7.4): 1.5084326
• Log P: 2.167822
• Molar Refractivity: 94.0538 cm^3
• Polarizability: 36.74048 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -2.57
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6