1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 630294
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ccncc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccncc1
• InChI: InChI=1S/C21H30N4O2/c26-20(23-14-16-5-9-22-10-6-16)18-2-1-11-25(15-18)19-7-12-24(13-8-19)21(27)17-3-4-17/h5-6,9-10,17-19H,1-4,7-8,11-15H2,(H,23,26)
• InChIKey: YGTQKHSRUHKJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(cyclopropylcarbonyl)-N-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1162076
• LogD (pH = 7.4): -1.7387849
• Log P: 0.3762184
• Molar Refractivity: 104.5121 cm^3
• Polarizability: 40.650414 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -2.13
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5