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

• ChemBase ID: 829713
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: C(=O)(N(CC(=O)OC)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H34N4O3/c1-17-5-4-6-19(23-17)15-25-11-9-20(10-12-25)26-13-7-18(8-14-26)22(28)24(2)16-21(27)29-3/h4-6,18,20H,7-16H2,1-3H3
• InChIKey: KYFYKGYGMADERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.7380848
• LogD (pH = 7.4): -2.0508153
• Log P: 0.27401587
• Molar Refractivity: 112.8154 cm^3
• Polarizability: 44.22967 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.29
• LOG S: -1.26
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6