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

• ChemBase ID: 762232
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H29N3OS/c26-21(23-18-6-2-1-3-7-18)11-10-17-12-14-25(15-13-17)16-22-24-19-8-4-5-9-20(19)27-22/h1-3,6-7,17H,4-5,8-16H2,(H,23,26)
• InChIKey: PNDGMLYQGMEOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8588897
• LogD (pH = 7.4): 3.6117558
• Log P: 4.2457943
• Molar Refractivity: 111.9679 cm^3
• Polarizability: 42.737053 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -5.48
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6