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

• ChemBase ID: 514062
• Molecular Formular: C23H38N4OS
• Molecular Mass: 418.63902
• Monoisotopic Mass: 418.27663286
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H38N4OS/c1-2-27-13-5-6-19(27)16-24-22(28)10-9-18-11-14-26(15-12-18)17-23-25-20-7-3-4-8-21(20)29-23/h18-19H,2-17H2,1H3,(H,24,28)
• InChIKey: OWMBFJWUVCBSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.919374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.431286
• LogD (pH = 7.4): 0.9815052
• Log P: 3.0692427
• Molar Refractivity: 120.3884 cm^3
• Polarizability: 46.843678 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: 3.61
• LOG S: -3.77
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7