N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine

• ChemBase ID: 505645
• Molecular Formular: C20H30N4S
• Molecular Mass: 358.544
• Monoisotopic Mass: 358.21911798
• SMILES: c1(ncc(s1)CN1CC(N(CCN(C)C)C)CCC1)c1ccccc1
• Canonical SMILES: CN(CCN(C1CCCN(C1)Cc1cnc(s1)c1ccccc1)C)C
• InChI: InChI=1S/C20H30N4S/c1-22(2)12-13-23(3)18-10-7-11-24(15-18)16-19-14-21-20(25-19)17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13,15-16H2,1-3H3
• InChIKey: AWRCQVUQGVZQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine
• Synonyms: N,N,N'-trimethyl-N'-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.699562
• LogD (pH = 7.4): 0.21684292
• Log P: 3.2334986
• Molar Refractivity: 117.9442 cm^3
• Polarizability: 42.519928 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.86
• LOG S: -0.94
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 6