3-(cyclopropylmethyl)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase ID: 578829
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: C1(C(=O)O)(CN(Cc2c(OCCO)cccc2)CCC1)CC1CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C19H27NO4/c21-10-11-24-17-5-2-1-4-16(17)13-20-9-3-8-19(14-20,18(22)23)12-15-6-7-15/h1-2,4-5,15,21H,3,6-14H2,(H,22,23)
• InChIKey: XUFGQEDFSHQUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[2-(2-hydroxyethoxy)benzyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: -0.16662796
• Molar Refractivity: 92.0335 cm^3
• Polarizability: 36.14625 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.4478962
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16869761
• LogD (pH = 7.4): -0.16929512

供应商提供(Chembridge)

• Log P: 2.22
• LOG S: -5.6
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2