N-cyclopentyl-4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase ID: 622344
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCC3OCCOC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1COCCO1)NC1CCCC1
• InChI: InChI=1S/C22H33N3O3/c26-22(24-19-3-1-2-4-19)17-5-7-20(8-6-17)25-11-9-18(10-12-25)23-15-21-16-27-13-14-28-21/h5-8,18-19,21,23H,1-4,9-16H2,(H,24,26)
• InChIKey: ZQZMBDZPYXWZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC Traditional name: N-cyclopentyl-4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}benzamide
• Synonyms: N-cyclopentyl-4-{4-[(1,4-dioxan-2-ylmethyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2506307
• LogD (pH = 7.4): -0.3237086
• Log P: 1.9483572
• Molar Refractivity: 110.8195 cm^3
• Polarizability: 42.649006 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -4.14
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6