N-(3-chloro-4-methoxyphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 672794
• Molecular Formular: C23H30ClN3O2S
• Molecular Mass: 448.0212
• Monoisotopic Mass: 447.1747259
• SMILES: n1c(sc2c1CCCC2)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H30ClN3O2S/c1-29-20-10-9-17(13-18(20)24)25-22(28)11-8-16-5-4-12-27(14-16)15-23-26-19-6-2-3-7-21(19)30-23/h9-10,13,16H,2-8,11-12,14-15H2,1H3,(H,25,28)
• InChIKey: ZCHZWHOGOKMWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5317783
• LogD (pH = 7.4): 4.2529798
• Log P: 4.770121
• Molar Refractivity: 123.1589 cm^3
• Polarizability: 47.159985 Å^3
• Polar Surface Area: 54.46 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: 4.83
• LOG S: -6.1
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6