N-[2-(dimethylamino)ethyl]-3-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase ID: 852008
• Molecular Formular: C17H33N3OS
• Molecular Mass: 327.52842
• Monoisotopic Mass: 327.23443369
• SMILES: N1(C2CCSCC2)CCC(CC1)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C17H33N3OS/c1-19(2)12-9-18-17(21)4-3-15-5-10-20(11-6-15)16-7-13-22-14-8-16/h15-16H,3-14H2,1-2H3,(H,18,21)
• InChIKey: CTIPHMQAAGLLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-[1-(thian-4-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-[1-(thian-4-yl)piperidin-4-yl]propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.111652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.1801314
• LogD (pH = 7.4): -2.7018368
• Log P: 1.1844884
• Molar Refractivity: 96.7372 cm^3
• Polarizability: 37.908127 Å^3
• Polar Surface Area: 35.58 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: 1.2
• LOG S: -1.99
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6