1-[1-(2-aminoethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 536755
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCN
• Canonical SMILES: NCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H31N5O/c20-7-12-23-10-5-18(6-11-23)24-9-2-4-17(15-24)19(25)22-14-16-3-1-8-21-13-16/h1,3,8,13,17-18H,2,4-7,9-12,14-15,20H2,(H,22,25)
• InChIKey: GMNGJWUSKFWADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-aminoethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2-aminoethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2-aminoethyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.9917936
• LogD (pH = 7.4): -5.014541
• Log P: -0.42745596
• Molar Refractivity: 100.7915 cm^3
• Polarizability: 39.54127 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -1.57
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6