4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 666708
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C1(C(=O)N2CCC(CC2)c2ccncc2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c26-20-13-19(15-25(20)14-16-1-7-22-8-2-16)21(27)24-11-5-18(6-12-24)17-3-9-23-10-4-17/h1-4,7-10,18-19H,5-6,11-15H2
• InChIKey: VUENIKQNOICPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• Synonyms: 1-(4-pyridinylmethyl)-4-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0012997378
• LogD (pH = 7.4): 0.22011018
• Log P: 0.22344573
• Molar Refractivity: 101.9405 cm^3
• Polarizability: 39.338795 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.21
• LOG S: -2.05
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4