methyl 3-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanoate

• ChemBase ID: 480693
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(CC(C(=O)NCCC(=O)OC)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c1-28-20(26)6-10-23-21(27)18-5-3-11-25(16-18)19-7-12-24(13-8-19)15-17-4-2-9-22-14-17/h2,4,9,14,18-19H,3,5-8,10-13,15-16H2,1H3,(H,23,27)
• InChIKey: FMZHSJQJRXFNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanoate
• Synonyms: methyl 3-({[1'-(pyridin-3-ylmethyl)-1,4'-bipiperidin-3-yl]carbonyl}amino)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.74971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.3520975
• LogD (pH = 7.4): -2.4865983
• Log P: 0.23041794
• Molar Refractivity: 108.3948 cm^3
• Polarizability: 42.464973 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: 0.39
• LOG S: -1.06
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8