2-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]thiophen-3-amine

• ChemBase ID: 828768
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: c1(C(=O)N2CC(CN3CCCCC3)CCC2)c(ccs1)N
• Canonical SMILES: Nc1ccsc1C(=O)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H25N3OS/c17-14-6-10-21-15(14)16(20)19-9-4-5-13(12-19)11-18-7-2-1-3-8-18/h6,10,13H,1-5,7-9,11-12,17H2
• InChIKey: UWPMHMUCSHQJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]thiophen-3-amine
• IUPAC Traditional name: 2-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]thiophen-3-amine
• Synonyms: (2-{[3-(1-piperidinylmethyl)-1-piperidinyl]carbonyl}-3-thienyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0146854
• LogD (pH = 7.4): 0.22425069
• Log P: 2.3845234
• Molar Refractivity: 88.8324 cm^3
• Polarizability: 33.27796 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -3.44
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3