1-[1-(3-ethynylbenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 436539
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1)c1cc(C#C)ccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H33N3O3/c1-2-19-5-3-6-21(17-19)25(30)28-14-10-22(11-15-28)27-12-8-20(9-13-27)24(29)26-18-23-7-4-16-31-23/h1,3,5-6,17,20,22-23H,4,7-16,18H2,(H,26,29)
• InChIKey: VJBOVWBXPYDGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-ethynylbenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(3-ethynylbenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(3-ethynylbenzoyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.849002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9432362
• LogD (pH = 7.4): -0.47165605
• Log P: 1.3573128
• Molar Refractivity: 118.9087 cm^3
• Polarizability: 46.443398 Å^3
• Polar Surface Area: 61.88 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: 0.32
• LOG S: -4.33
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6