1-[6-(2-ethylpiperidin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 382696
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2C(CC)CCCC2)cc1
• Canonical SMILES: CCC1CCCCN1c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H30N6O/c1-2-19-7-3-4-14-28(19)20-9-8-18(17-25-20)21(29)26-12-6-13-27(16-15-26)22-23-10-5-11-24-22/h5,8-11,17,19H,2-4,6-7,12-16H2,1H3
• InChIKey: BODQRLDMBXNCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2-ethylpiperidin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[6-(2-ethylpiperidin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{[6-(2-ethyl-1-piperidinyl)-3-pyridinyl]carbonyl}-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0154185
• LogD (pH = 7.4): 3.097845
• Log P: 3.099006
• Molar Refractivity: 116.6241 cm^3
• Polarizability: 42.990654 Å^3
• Polar Surface Area: 65.46 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: 2.65
• LOG S: -5.21
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3