N-methyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 612829
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc(ncc3)NC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H33N5O2/c1-23-20-15-17(6-9-24-20)21(28)26-13-7-19(8-14-26)27-12-4-5-18(16-27)22(29)25-10-2-3-11-25/h6,9,15,18-19H,2-5,7-8,10-14,16H2,1H3,(H,23,24)
• InChIKey: WQZZCILTSKEILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.03549
• LogD (pH = 7.4): -1.6353014
• Log P: 0.4228327
• Molar Refractivity: 116.1158 cm^3
• Polarizability: 43.42464 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: 0.95
• LOG S: -2.92
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4