3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 439784
• Molecular Formular: C24H30N4OS
• Molecular Mass: 422.5862
• Monoisotopic Mass: 422.2140326
• SMILES: n1c(sc2c1cccc2)CN1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C24H30N4OS/c1-27(16-13-20-8-4-5-14-25-20)24(29)12-11-19-7-6-15-28(17-19)18-23-26-21-9-2-3-10-22(21)30-23/h2-5,8-10,14,19H,6-7,11-13,15-18H2,1H3
• InChIKey: OYYIAZHHTXWXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99236816
• LogD (pH = 7.4): 2.7804606
• Log P: 3.3779643
• Molar Refractivity: 120.7279 cm^3
• Polarizability: 48.43666 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -4.34
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8