{1-[(3,5-dichloropyridin-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 335542
• Molecular Formular: C15H22Cl2N2O2
• Molecular Mass: 333.25338
• Monoisotopic Mass: 332.10583331
• SMILES: c1(CN2CC(CO)(CCC2)CCOC)c(Cl)cncc1Cl
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H22Cl2N2O2/c1-21-6-4-15(11-20)3-2-5-19(10-15)9-12-13(16)7-18-8-14(12)17/h7-8,20H,2-6,9-11H2,1H3
• InChIKey: TYNQFJHPKUKASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3,5-dichloropyridin-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(3,5-dichloropyridin-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-[(3,5-dichloro-4-pyridinyl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5270015
• LogD (pH = 7.4): 1.7663445
• Log P: 1.8686447
• Molar Refractivity: 86.1207 cm^3
• Polarizability: 33.76987 Å^3
• Polar Surface Area: 45.59 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: 1.79
• LOG S: -2.15
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6