4-(cyclopropylmethyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 428742
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: n1c(N2CCC(C(=O)O)(CC3CC3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c23-14-4-8-22(12-14)15-3-7-19-17(20-15)21-9-5-18(6-10-21,16(24)25)11-13-1-2-13/h3,7,13-14,23H,1-2,4-6,8-12H2,(H,24,25)
• InChIKey: GSWQMUKMFOOGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 4-(cyclopropylmethyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8384812
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.44378343
• LogD (pH = 7.4): -0.14419931
• Log P: 0.46651414
• Molar Refractivity: 95.5292 cm^3
• Polarizability: 35.59212 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -2.83
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5