methyl 2-(4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetate

• ChemBase ID: 735842
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H30N4O3/c1-27-19(25)15-23-10-6-18(7-11-23)24-9-3-5-17(14-24)20(26)22-13-16-4-2-8-21-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-15H2,1H3,(H,22,26)
• InChIKey: UYYYINQQDGZOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetate
• Synonyms: methyl (3-{[(pyridin-3-ylmethyl)amino]carbonyl}-1,4'-bipiperidin-1'-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.513357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6483436
• LogD (pH = 7.4): -2.6831932
• Log P: -0.0065947957
• Molar Refractivity: 103.6954 cm^3
• Polarizability: 40.625805 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.59
• LOG S: -1.13
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7