dimethyl[(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase ID: 496519
• Molecular Formular: C19H27N3S
• Molecular Mass: 329.50278
• Monoisotopic Mass: 329.19256888
• SMILES: N1(Cc2nc(sc2)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1csc(n1)C)C
• InChI: InChI=1S/C19H27N3S/c1-15-20-18(14-23-15)13-22-11-5-4-6-19(22)17-9-7-16(8-10-17)12-21(2)3/h7-10,14,19H,4-6,11-13H2,1-3H3
• InChIKey: RROFHRXDVGMTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC Traditional name: dimethyl[(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• Synonyms: N,N-dimethyl-1-(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-piperidinyl}phenyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6625868
• LogD (pH = 7.4): 1.5418873
• Log P: 3.353975
• Molar Refractivity: 98.6951 cm^3
• Polarizability: 38.35864 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: 2.83
• LOG S: -3.01
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5