N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 754783
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: C(=O)(c1cscc1)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C20H31N3O2S/c1-2-22-10-3-4-18(22)14-21-19(24)6-5-16-7-11-23(12-8-16)20(25)17-9-13-26-15-17/h9,13,15-16,18H,2-8,10-12,14H2,1H3,(H,21,24)
• InChIKey: QSPGBWUCQXVOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(3-thienylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.625426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0979129
• LogD (pH = 7.4): 0.5620123
• Log P: 2.0157115
• Molar Refractivity: 106.2914 cm^3
• Polarizability: 40.73429 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.62
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6