N-(1-methylpiperidin-4-yl)-2-(2-oxoazepan-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 629524
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)CN1C(=O)CCCCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CN1CCCCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C20H30N4O2/c1-22-13-8-18(9-14-22)24(15-17-6-10-21-11-7-17)20(26)16-23-12-4-2-3-5-19(23)25/h6-7,10-11,18H,2-5,8-9,12-16H2,1H3
• InChIKey: UIWIAZNKOQAQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methylpiperidin-4-yl)-2-(2-oxoazepan-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: N-(1-methylpiperidin-4-yl)-2-(2-oxoazepan-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• Synonyms: N-(1-methyl-4-piperidinyl)-2-(2-oxo-1-azepanyl)-N-(4-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.39712
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7612607
• LogD (pH = 7.4): -0.9021339
• Log P: 0.18520375
• Molar Refractivity: 101.9636 cm^3
• Polarizability: 39.536434 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -1.26
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5