N,2-dimethyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide

• ChemBase ID: 582353
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(C(=O)NC)(C)C
• Canonical SMILES: CNC(=O)C(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)(C)C
• InChI: InChI=1S/C22H35N5O2/c1-22(2,21(29)23-3)25-20(28)18-7-5-11-27(16-18)19-8-12-26(13-9-19)15-17-6-4-10-24-14-17/h4,6,10,14,18-19H,5,7-9,11-13,15-16H2,1-3H3,(H,23,29)(H,25,28)
• InChIKey: ZNQORBVGPMAHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• IUPAC Traditional name: N,2-dimethyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• Synonyms: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.847877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3241954
• LogD (pH = 7.4): -2.3405218
• Log P: 0.26577473
• Molar Refractivity: 114.8524 cm^3
• Polarizability: 44.745785 Å^3
• Polar Surface Area: 77.57 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: 0.33
• LOG S: -2.42
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6