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

• ChemBase ID: 850428
• Molecular Formular: C20H25ClN4O2S
• Molecular Mass: 420.9561
• Monoisotopic Mass: 420.13867474
• SMILES: n1c(sc(c1Cl)CN1CC(Nc2cc3c(OCO3)cc2)CCC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C20H25ClN4O2S/c21-19-18(28-20(23-19)25-8-1-2-9-25)12-24-7-3-4-15(11-24)22-14-5-6-16-17(10-14)27-13-26-16/h5-6,10,15,22H,1-4,7-9,11-13H2
• InChIKey: PMGMDLYASIPEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2294743
• LogD (pH = 7.4): 3.8073635
• Log P: 4.091485
• Molar Refractivity: 114.1631 cm^3
• Polarizability: 42.909824 Å^3
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.34
• LOG S: -4.55
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 5