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

• ChemBase ID: 484027
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC(C(=O)N)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC(C(=O)N)(C)C
• InChI: InChI=1S/C21H33N5O2/c1-21(2,20(22)28)24-19(27)17-4-3-11-26(15-17)18-7-12-25(13-8-18)14-16-5-9-23-10-6-16/h5-6,9-10,17-18H,3-4,7-8,11-15H2,1-2H3,(H2,22,28)(H,24,27)
• InChIKey: ZMJQMEAFHYJWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.831276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.637269
• LogD (pH = 7.4): -2.5932844
• Log P: 0.042098664
• Molar Refractivity: 109.9557 cm^3
• Polarizability: 42.904747 Å^3
• Polar Surface Area: 91.56 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: 0.0
• LOG S: -2.04
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6