3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase ID: 430645
• Molecular Formular: C22H35N3O2S
• Molecular Mass: 405.5972
• Monoisotopic Mass: 405.24499838
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1)C(=O)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H35N3O2S/c1-3-25-10-4-5-20(25)14-23-22(27)7-6-18-8-11-24(12-9-18)15-19-13-21(17(2)26)28-16-19/h13,16,18,20H,3-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: SDXUSSIYJXKPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• Synonyms: 3-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.880538
• LogD (pH = 7.4): 0.4639978
• Log P: 2.3492026
• Molar Refractivity: 116.1492 cm^3
• Polarizability: 44.996674 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -2.8
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8