5-(hydroxymethyl)-2-methyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyridin-3-ol

• ChemBase ID: 845278
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(c(c(ncc1CO)C)O)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCN(CC1)C1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C22H29N3O2/c1-16-22(27)21(19(15-26)13-23-16)14-24-8-10-25(11-9-24)20-7-6-17-4-2-3-5-18(17)12-20/h2-5,13,20,26-27H,6-12,14-15H2,1H3
• InChIKey: AMONQAILJCQHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyridin-3-ol
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyridin-3-ol
• Synonyms: 5-(hydroxymethyl)-2-methyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.01603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82237196
• LogD (pH = 7.4): 0.91004765
• Log P: 1.2901213
• Molar Refractivity: 108.8306 cm^3
• Polarizability: 41.865356 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -2.03
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4