N-(1-benzothiophen-5-ylmethyl)-1-(oxolane-2-carbonyl)piperidin-4-amine

• ChemBase ID: 512657
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: C(=O)(N1CCC(NCc2cc3c(scc3)cc2)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)NCc1ccc2c(c1)ccs2)C1CCCO1
• InChI: InChI=1S/C19H24N2O2S/c22-19(17-2-1-10-23-17)21-8-5-16(6-9-21)20-13-14-3-4-18-15(12-14)7-11-24-18/h3-4,7,11-12,16-17,20H,1-2,5-6,8-10,13H2
• InChIKey: ITYKOIPNHQOMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-1-(oxolane-2-carbonyl)piperidin-4-amine
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-1-(oxolane-2-carbonyl)piperidin-4-amine
• Synonyms: N-(1-benzothien-5-ylmethyl)-1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1001785
• LogD (pH = 7.4): -0.23320453
• Log P: 2.104952
• Molar Refractivity: 96.1081 cm^3
• Polarizability: 38.71402 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.58
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4