({4-[1-(5-chloropyridine-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase ID: 676288
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: N1(C(=O)c2cc(Cl)cnc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cncc(c1)Cl)C
• InChI: InChI=1S/C20H24ClN3O/c1-23(2)14-15-6-8-16(9-7-15)19-5-3-4-10-24(19)20(25)17-11-18(21)13-22-12-17/h6-9,11-13,19H,3-5,10,14H2,1-2H3
• InChIKey: QLFZBJNAAJPWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[1-(5-chloropyridine-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC Traditional name: ({4-[1-(5-chloropyridine-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• Synonyms: (4-{1-[(5-chloro-3-pyridinyl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07659032
• LogD (pH = 7.4): 1.7069242
• Log P: 3.2336135
• Molar Refractivity: 102.5452 cm^3
• Polarizability: 39.26084 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -4.06
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4