methyl 3-[4-(1-ethylpiperidine-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

• ChemBase ID: 506903
• Molecular Formular: C23H34N4O5
• Molecular Mass: 446.53986
• Monoisotopic Mass: 446.25292021
• SMILES: N1(C(=O)C2N(CC)CCCC2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)C1CCCCN1CC
• InChI: InChI=1S/C23H34N4O5/c1-3-25-12-5-4-6-20(25)23(30)27-15-19(32-17-18-7-10-24-11-8-18)14-26(21(28)16-27)13-9-22(29)31-2/h7-8,10-11,19-20H,3-6,9,12-17H2,1-2H3
• InChIKey: SCFNHEYYWHYDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(1-ethylpiperidine-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• IUPAC Traditional name: methyl 3-[4-(1-ethylpiperidine-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• Synonyms: methyl 3-[4-[(1-ethyl-2-piperidinyl)carbonyl]-2-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.441265
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.9514873
• LogD (pH = 7.4): -0.2512427
• Log P: 0.0550429
• Molar Refractivity: 118.7779 cm^3
• Polarizability: 46.56357 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.44
• LOG S: -0.27
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 7