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

• ChemBase ID: 573295
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccc1C(=O)N)NC1CC1
• InChI: InChI=1S/C20H29N5O2/c21-18(26)17-4-1-9-22-19(17)24-11-7-16(8-12-24)25-10-2-3-14(13-25)20(27)23-15-5-6-15/h1,4,9,14-16H,2-3,5-8,10-13H2,(H2,21,26)(H,23,27)
• InChIKey: AEVKLPIANZOMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• Synonyms: 1'-[3-(aminocarbonyl)pyridin-2-yl]-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.740415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.011481
• LogD (pH = 7.4): -1.5725905
• Log P: 0.4468373
• Molar Refractivity: 105.3307 cm^3
• Polarizability: 39.74948 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -3.26
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5