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

• ChemBase ID: 638979
• Molecular Formular: C24H38N4O2
• Molecular Mass: 414.58412
• Monoisotopic Mass: 414.29947648
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1ccc(N(C)C)cc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H38N4O2/c1-4-27-15-5-6-22(27)18-25-23(29)12-7-19-13-16-28(17-14-19)24(30)20-8-10-21(11-9-20)26(2)3/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,25,29)
• InChIKey: IDPGZEHKSXHLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.792501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7743024
• LogD (pH = 7.4): 0.8895637
• Log P: 2.3433135
• Molar Refractivity: 123.6142 cm^3
• Polarizability: 46.882153 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.44
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6