1-{6-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase ID: 716787
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(c2ncc(C(=O)C)cc2)CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ccc(cn1)C(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O3/c1-16(25)18-6-7-20(22-14-18)23-10-8-21(15-24,9-11-23)13-17-4-3-5-19(12-17)26-2/h3-7,12,14,24H,8-11,13,15H2,1-2H3
• InChIKey: VUCCWQOCJOPGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridin-3-yl}ethanone
• Synonyms: 1-{6-[4-(hydroxymethyl)-4-(3-methoxybenzyl)piperidin-1-yl]pyridin-3-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4525096
• LogD (pH = 7.4): 2.5909736
• Log P: 2.5930848
• Molar Refractivity: 103.1456 cm^3
• Polarizability: 39.120335 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.22
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6