3-(2-methoxyethyl)-1-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylic acid

• ChemBase ID: 583339
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: c1(c(N2CC(C(=O)O)(CCC2)CCOC)nccc1)C(=O)N1CCCCC1
• Canonical SMILES: COCCC1(CCCN(C1)c1ncccc1C(=O)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-27-14-9-20(19(25)26)8-6-13-23(15-20)17-16(7-5-10-21-17)18(24)22-11-3-2-4-12-22/h5,7,10H,2-4,6,8-9,11-15H2,1H3,(H,25,26)
• InChIKey: GRTBFUZEJFSSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[3-(piperidin-1-ylcarbonyl)pyridin-2-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.879893
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41989756
• LogD (pH = 7.4): -1.102005
• Log P: 0.69259524
• Molar Refractivity: 103.6668 cm^3
• Polarizability: 38.97679 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.53
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 6