N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 775372
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: N1(C(CCNC(=O)c2cc(OC3CCN(CC3)CCc3ccccc3)ccc2)CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cccc(c1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-29-17-6-10-24(29)12-16-28-27(31)23-9-5-11-26(21-23)32-25-14-19-30(20-15-25)18-13-22-7-3-2-4-8-22/h2-5,7-9,11,21,24-25H,6,10,12-20H2,1H3,(H,28,31)
• InChIKey: GJNMLWIGNHTAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9552789
• LogD (pH = 7.4): 0.13250487
• Log P: 3.4740002
• Molar Refractivity: 131.4107 cm^3
• Polarizability: 50.75015 Å^3
• Polar Surface Area: 44.81 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: 4.3
• LOG S: -4.84
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9