3-(3-methoxypropyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 711552
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C1(C(=O)N2CC(C(=O)O)(CCC2)CCCOC)(CC1)Cn1nccc1
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)C1(CC1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C18H27N3O4/c1-25-12-3-6-18(16(23)24)5-2-10-20(13-18)15(22)17(7-8-17)14-21-11-4-9-19-21/h4,9,11H,2-3,5-8,10,12-14H2,1H3,(H,23,24)
• InChIKey: VYNNYUDIFQYLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1423693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10591103
• LogD (pH = 7.4): -1.8026575
• Log P: 1.2724037
• Molar Refractivity: 103.2451 cm^3
• Polarizability: 35.775467 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -2.12
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8