4-(4-chlorophenoxy)-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 630881
• Molecular Formular: C18H20ClNO3S
• Molecular Mass: 365.8743
• Monoisotopic Mass: 365.08524219
• SMILES: C1(C(=O)O)(Oc2ccc(Cl)cc2)CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)Cc1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C18H20ClNO3S/c1-13-2-7-16(24-13)12-20-10-8-18(9-11-20,17(21)22)23-15-5-3-14(19)4-6-15/h2-7H,8-12H2,1H3,(H,21,22)
• InChIKey: RCGPDPIDPUYTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-chlorophenoxy)-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(4-chlorophenoxy)-1-[(5-methyl-2-thienyl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.68676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7019063
• LogD (pH = 7.4): 1.694298
• Log P: 1.7052908
• Molar Refractivity: 95.4603 cm^3
• Polarizability: 37.105385 Å^3
• Polar Surface Area: 49.77 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: 1.82
• LOG S: -5.5
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5