3-(cyclopropylmethyl)-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 477648
• Molecular Formular: C18H30N2O4
• Molecular Mass: 338.4418
• Monoisotopic Mass: 338.22055745
• SMILES: C1(CN(C(=O)C2CCN(CC2)CCO)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H30N2O4/c21-11-10-19-8-4-15(5-9-19)16(22)20-7-1-6-18(13-20,17(23)24)12-14-2-3-14/h14-15,21H,1-13H2,(H,23,24)
• InChIKey: BCULOBBECPDVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-{[1-(2-hydroxyethyl)-4-piperidinyl]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1502504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0280685
• LogD (pH = 7.4): -2.0333972
• Log P: -2.0179694
• Molar Refractivity: 90.9552 cm^3
• Polarizability: 35.599525 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -2.98
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6