N-(3,4-dimethoxyphenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 631419
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: c1(ncc(s1)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1)N1CCCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C21H30N4O2S/c1-26-19-8-7-16(12-20(19)27-2)23-17-6-5-9-24(14-17)15-18-13-22-21(28-18)25-10-3-4-11-25/h7-8,12-13,17,23H,3-6,9-11,14-15H2,1-2H3
• InChIKey: HFHVUMHYWXULLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• Synonyms: N-(3,4-dimethoxyphenyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.79177946
• LogD (pH = 7.4): 2.562671
• Log P: 3.3286872
• Molar Refractivity: 115.4565 cm^3
• Polarizability: 43.495003 Å^3
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -4.39
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 5