N,N-dimethyl-1-(3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-amine

• ChemBase ID: 504591
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)CCc3ccccc3)ccc2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C26H35N3O2/c1-27(2)23-12-18-29(20-23)26(30)22-9-6-10-25(19-22)31-24-13-16-28(17-14-24)15-11-21-7-4-3-5-8-21/h3-10,19,23-24H,11-18,20H2,1-2H3
• InChIKey: MPPWLMJTSPLRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-amine
• IUPAC Traditional name: N,N-dimethyl-1-(3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-amine
• Synonyms: N,N-dimethyl-1-(3-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.074164
• LogD (pH = 7.4): 0.26519117
• Log P: 3.1203537
• Molar Refractivity: 126.7974 cm^3
• Polarizability: 48.905186 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -3.27
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6