1-(2-methoxyethyl)-5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase ID: 386078
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(C1CN(C(=O)CC1)CCOC)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H30N4O3/c1-27-14-13-24-15-17(6-7-19(24)25)20(26)23-10-4-9-22(11-12-23)16-18-5-2-3-8-21-18/h2-3,5,8,17H,4,6-7,9-16H2,1H3
• InChIKey: QLKASYMURILUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-(2-methoxyethyl)-5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• Synonyms: 1-(2-methoxyethyl)-5-{[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5863273
• LogD (pH = 7.4): -0.5095124
• Log P: -0.4439267
• Molar Refractivity: 103.3496 cm^3
• Polarizability: 40.241898 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.21
• LOG S: 0.5
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5