N-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 577928
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H33N5O2/c1-23-21(28)19-7-4-10-24-20(19)25-14-8-18(9-15-25)27-13-5-6-17(16-27)22(29)26-11-2-3-12-26/h4,7,10,17-18H,2-3,5-6,8-9,11-16H2,1H3,(H,23,28)
• InChIKey: SSBFRTMLYVJONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• Synonyms: N-methyl-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6349537
• LogD (pH = 7.4): -1.2288263
• Log P: 0.83442235
• Molar Refractivity: 115.4539 cm^3
• Polarizability: 43.425556 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.98
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4