1-(2-methoxyphenyl)-4-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)piperazine

• ChemBase ID: 846546
• Molecular Formular: C23H34N4OS
• Molecular Mass: 414.60726
• Monoisotopic Mass: 414.24533273
• SMILES: n1c(csc1CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)C(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C23H34N4OS/c1-18(2)20-17-29-23(24-20)16-25-10-6-7-19(15-25)26-11-13-27(14-12-26)21-8-4-5-9-22(21)28-3/h4-5,8-9,17-19H,6-7,10-16H2,1-3H3
• InChIKey: QQOOTVJRUBROCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)piperazine
• IUPAC Traditional name: 1-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• Synonyms: 1-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6197815
• LogD (pH = 7.4): 3.3997688
• Log P: 4.086272
• Molar Refractivity: 121.1711 cm^3
• Polarizability: 46.807495 Å^3
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -3.38
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 4