2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 415956
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c(C(=O)O)cccn1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccc1C(=O)O)NC1CC1
• InChI: InChI=1S/C20H28N4O3/c25-19(22-15-5-6-15)14-3-2-10-24(13-14)16-7-11-23(12-8-16)18-17(20(26)27)4-1-9-21-18/h1,4,9,14-16H,2-3,5-8,10-13H2,(H,22,25)(H,26,27)
• InChIKey: LZPCGWBIBKXBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• Synonyms: 2-{3-[(cyclopropylamino)carbonyl]-1,4'-bipiperidin-1'-yl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3525658
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.272643
• LogD (pH = 7.4): -1.5080931
• Log P: -1.4913365
• Molar Refractivity: 103.5085 cm^3
• Polarizability: 39.25307 Å^3
• Polar Surface Area: 85.77 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: 0.31
• LOG S: -3.49
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 5