2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}thiophen-3-amine

• ChemBase ID: 793410
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: c1(C(=O)N2CCC(C(N3CCCC3)C)CC2)c(ccs1)N
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)c1sccc1N
• InChI: InChI=1S/C16H25N3OS/c1-12(18-7-2-3-8-18)13-4-9-19(10-5-13)16(20)15-14(17)6-11-21-15/h6,11-13H,2-5,7-10,17H2,1H3
• InChIKey: RHJZTRHOKILXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}thiophen-3-amine
• IUPAC Traditional name: 2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}thiophen-3-amine
• Synonyms: 2-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-3-thiophenamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 88.749 cm^3
• Polarizability: 33.27796 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1727304
• LogD (pH = 7.4): -0.63720083
• Log P: 2.314973

供应商提供(Chembridge)

• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 2.17
• LOG S: -3.29