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

• ChemBase ID: 772172
• Molecular Formular: C23H32N6O
• Molecular Mass: 408.53978
• Monoisotopic Mass: 408.26375967
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1nccnc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)N(Cc1cnccn1)C
• InChI: InChI=1S/C23H32N6O/c1-27(18-21-15-25-9-10-26-21)23(30)20-5-3-11-29(17-20)22-6-12-28(13-7-22)16-19-4-2-8-24-14-19/h2,4,8-10,14-15,20,22H,3,5-7,11-13,16-18H2,1H3
• InChIKey: MKRAQPMZZCNZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.6293254
• LogD (pH = 7.4): -2.710521
• Log P: -0.03619594
• Molar Refractivity: 117.515 cm^3
• Polarizability: 45.81146 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.29
• LOG S: -1.94
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6