N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-phenylbutanamide

• ChemBase ID: 752689
• Molecular Formular: C26H43N3O2
• Molecular Mass: 429.63852
• Monoisotopic Mass: 429.33552763
• SMILES: N(C(=O)CCCc1ccccc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCCc1ccccc1)CC1CCCN1CC
• InChI: InChI=1S/C26H43N3O2/c1-3-28-16-8-12-25(28)22-29(21-24-14-17-27(18-15-24)19-20-31-2)26(30)13-7-11-23-9-5-4-6-10-23/h4-6,9-10,24-25H,3,7-8,11-22H2,1-2H3
• InChIKey: DYLRWOUTTURCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7576923
• LogD (pH = 7.4): 0.589555
• Log P: 3.4219894
• Molar Refractivity: 129.4747 cm^3
• Polarizability: 50.673504 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.15
• LOG S: -2.5
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 10