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

• ChemBase ID: 625618
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(C(=O)CN)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: NCC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H29N5O2/c20-12-18(25)24-10-5-17(6-11-24)23-8-3-16(4-9-23)19(26)22-14-15-2-1-7-21-13-15/h1-2,7,13,16-17H,3-6,8-12,14,20H2,(H,22,26)
• InChIKey: ROWMKOXDOAHPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.353567
• LogD (pH = 7.4): -4.141144
• Log P: -1.4836152
• Molar Refractivity: 100.6266 cm^3
• Polarizability: 39.22495 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: -1.06
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5