({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 391973
• Molecular Formular: C23H29ClN4S
• Molecular Mass: 429.02116
• Monoisotopic Mass: 428.18014563
• SMILES: n1(c2nccs2)c(CN(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccn1c1nccs1)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN4S/c1-26(18-22-5-3-13-28(22)23-25-11-15-29-23)16-20-4-2-12-27(17-20)14-10-19-6-8-21(24)9-7-19/h3,5-9,11,13,15,20H,2,4,10,12,14,16-18H2,1H3
• InChIKey: NCZBVBRBLDZVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)methyl{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 133.255 cm^3
• Polarizability: 47.52752 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18525591
• LogD (pH = 7.4): 2.4633257
• Log P: 5.285348

供应商提供(Chembridge)

• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 4.84
• LOG S: -4.03