1-(cyclohexylmethyl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase ID: 608626
• Molecular Formular: C23H37N3O3
• Molecular Mass: 403.55818
• Monoisotopic Mass: 403.28349206
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(C(=O)N3CCCC3)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H37N3O3/c27-21-9-8-20(17-26(21)16-18-6-2-1-3-7-18)23(29)25-14-10-19(11-15-25)22(28)24-12-4-5-13-24/h18-20H,1-17H2
• InChIKey: CYNLPQUYEKKDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-5-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3412967
• LogD (pH = 7.4): 1.3412979
• Log P: 1.3412979
• Molar Refractivity: 112.7406 cm^3
• Polarizability: 43.815056 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.05
• LOG S: -3.02
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4