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

• ChemBase ID: 560507
• Molecular Formular: C15H23Cl2N3
• Molecular Mass: 316.26922
• Monoisotopic Mass: 315.12690311
• SMILES: c1(CN2C(CCN(C)C)CCCC2)c(Cl)cncc1Cl
• Canonical SMILES: CN(CCC1CCCCN1Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C15H23Cl2N3/c1-19(2)8-6-12-5-3-4-7-20(12)11-13-14(16)9-18-10-15(13)17/h9-10,12H,3-8,11H2,1-2H3
• InChIKey: MQFBBVUIHFJFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.98789406
• LogD (pH = 7.4): 0.63947654
• Log P: 2.893797
• Molar Refractivity: 86.7501 cm^3
• Polarizability: 33.940918 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -3.11
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5