1-(3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}pyridin-2-yl)piperidin-3-ol

• ChemBase ID: 317523
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(c2c(CNCc3cc4c(OCCO4)cc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O3/c24-17-4-2-8-23(14-17)20-16(3-1-7-22-20)13-21-12-15-5-6-18-19(11-15)26-10-9-25-18/h1,3,5-7,11,17,21,24H,2,4,8-10,12-14H2
• InChIKey: QCXKVBHXCLJSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• Synonyms: 1-(3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-2-pyridinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6097525
• LogD (pH = 7.4): 1.1569713
• Log P: 2.0294917
• Molar Refractivity: 100.9647 cm^3
• Polarizability: 38.77219 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.55
• LOG S: -3.36
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 5