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

• ChemBase ID: 690432
• Molecular Formular: C20H34N4OS
• Molecular Mass: 378.57516
• Monoisotopic Mass: 378.24533273
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H34N4OS/c1-23(2)14-11-21-19(25)8-7-16-9-12-24(13-10-16)15-20-22-17-5-3-4-6-18(17)26-20/h16H,3-15H2,1-2H3,(H,21,25)
• InChIKey: ZLWXBXKXZQZOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.919331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0281835
• LogD (pH = 7.4): 0.47317672
• Log P: 2.2468703
• Molar Refractivity: 108.4286 cm^3
• Polarizability: 42.0485 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -2.65
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7