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

• ChemBase ID: 784092
• Molecular Formular: C23H30ClN3OS
• Molecular Mass: 432.0218
• Monoisotopic Mass: 431.17981128
• SMILES: n1c(sc2c1CCCC2)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H30ClN3OS/c24-19-8-2-1-7-18(19)14-25-22(28)12-11-17-6-5-13-27(15-17)16-23-26-20-9-3-4-10-21(20)29-23/h1-2,7-8,17H,3-6,9-16H2,(H,25,28)
• InChIKey: CSRJSMHMFQYXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3963542
• LogD (pH = 7.4): 4.1175556
• Log P: 4.634697
• Molar Refractivity: 119.7499 cm^3
• Polarizability: 46.458557 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.57
• LOG S: -5.66
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7