methyl 3-[(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]propanoate

• ChemBase ID: 611597
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H34N4O3/c1-17-4-3-5-19(24-17)16-25-12-9-20(10-13-25)26-14-7-18(8-15-26)22(28)23-11-6-21(27)29-2/h3-5,18,20H,6-16H2,1-2H3,(H,23,28)
• InChIKey: LAEODZMCEBNWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]propanoate
• IUPAC Traditional name: methyl 3-[(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]propanoate
• Synonyms: methyl N-({1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidin-4-yl}carbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.742672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.728278
• LogD (pH = 7.4): -2.1157463
• Log P: 0.28735253
• Molar Refractivity: 112.6181 cm^3
• Polarizability: 44.22967 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.14
• LOG S: -2.32
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7