methyl 3-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 677443
• Molecular Formular: C23H33FN2O4
• Molecular Mass: 420.5175232
• Monoisotopic Mass: 420.24243577
• SMILES: N(C(=O)CCC(=O)OC)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H33FN2O4/c1-29-23(28)9-8-22(27)26(17-20-6-4-14-30-20)15-18-10-12-25(13-11-18)16-19-5-2-3-7-21(19)24/h2-3,5,7,18,20H,4,6,8-17H2,1H3
• InChIKey: QLAFBHGQVSOGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: methyl 3-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)carbamoyl]propanoate
• Synonyms: methyl 4-[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32876438
• LogD (pH = 7.4): 1.4378203
• Log P: 2.1609917
• Molar Refractivity: 113.2745 cm^3
• Polarizability: 44.054 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.46
• LOG S: -2.93
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9