2-[2-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-2-yl)ethyl]pyridine

• ChemBase ID: 753973
• Molecular Formular: C22H31N3S
• Molecular Mass: 369.56664
• Monoisotopic Mass: 369.22386901
• SMILES: N1(Cc2scc(c2)CN2CCCC2)C(CCc2ncccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCc1ccccn1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C22H31N3S/c1-3-11-23-20(7-1)9-10-21-8-2-4-14-25(21)17-22-15-19(18-26-22)16-24-12-5-6-13-24/h1,3,7,11,15,18,21H,2,4-6,8-10,12-14,16-17H2
• InChIKey: UTCIPNNLJABWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-2-yl)ethyl]pyridine
• IUPAC Traditional name: 2-[2-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-2-yl)ethyl]pyridine
• Synonyms: 2-[2-(1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidin-2-yl)ethyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9644988
• LogD (pH = 7.4): 1.1594484
• Log P: 4.1987977
• Molar Refractivity: 110.7744 cm^3
• Polarizability: 43.14727 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.42
• LOG S: -2.51
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7