1-(4-methylpiperidin-1-yl)-3-[(thiolan-3-yl)amino]propan-1-one

• ChemBase ID: 331169
• Molecular Formular: C13H24N2OS
• Molecular Mass: 256.40746
• Monoisotopic Mass: 256.1609344
• SMILES: N1(C(=O)CCNC2CCSC2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC1CSCC1
• InChI: InChI=1S/C13H24N2OS/c1-11-3-7-15(8-4-11)13(16)2-6-14-12-5-9-17-10-12/h11-12,14H,2-10H2,1H3
• InChIKey: FQGGDCKNSCZRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperidin-1-yl)-3-[(thiolan-3-yl)amino]propan-1-one
• IUPAC Traditional name: 1-(4-methylpiperidin-1-yl)-3-(thiolan-3-ylamino)propan-1-one
• Synonyms: N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2201724
• LogD (pH = 7.4): -1.0491182
• Log P: 0.93670535
• Molar Refractivity: 73.5253 cm^3
• Polarizability: 29.011534 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.56
• LOG S: -2.4
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4