4-({1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}methyl)morpholine

• ChemBase ID: 628612
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H29N3O2S/c23-19(18-4-3-17(25-18)16-2-1-7-20-16)22-8-5-15(6-9-22)14-21-10-12-24-13-11-21/h3-4,15-16,20H,1-2,5-14H2
• InChIKey: AYZBIUUOOLMBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}methyl)morpholine
• IUPAC Traditional name: 4-({1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}methyl)morpholine
• Synonyms: 4-[(1-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-4-piperidinyl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8939195
• LogD (pH = 7.4): -1.0073032
• Log P: 1.6093788
• Molar Refractivity: 101.4066 cm^3
• Polarizability: 39.17788 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.56
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4