1-(2-methoxyacetyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 707901
• Molecular Formular: C16H29N3O4
• Molecular Mass: 327.41916
• Monoisotopic Mass: 327.21580642
• SMILES: N1(CC(C(=O)O)CN(CC1)CCN1CCCCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN(CC(C1)C(=O)O)CCN1CCCCC1
• InChI: InChI=1S/C16H29N3O4/c1-23-13-15(20)19-10-9-18(11-14(12-19)16(21)22)8-7-17-5-3-2-4-6-17/h14H,2-13H2,1H3,(H,21,22)
• InChIKey: CVJXLUCRCNDOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyacetyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(methoxyacetyl)-4-(2-piperidin-1-ylethyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4640195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2671819
• LogD (pH = 7.4): -3.1099517
• Log P: -3.111071
• Molar Refractivity: 87.7648 cm^3
• Polarizability: 34.249924 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -2.1
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6