4-(4-chlorophenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 432788
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: n1c(csc1C)CNC(=O)C1(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C17H20ClN3O2S/c1-12-21-14(11-24-12)10-20-16(22)17(6-8-19-9-7-17)23-15-4-2-13(18)3-5-15/h2-5,11,19H,6-10H2,1H3,(H,20,22)
• InChIKey: JNQIDEQJVKKIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-(4-chlorophenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• Synonyms: 4-(4-chlorophenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.157071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4140906
• LogD (pH = 7.4): -0.40222302
• Log P: 1.7740438
• Molar Refractivity: 94.0652 cm^3
• Polarizability: 36.930645 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.5
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5