2-[methyl(pyridin-4-ylmethyl)amino]-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 316071
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)N(CCc1ccccn1)C)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-25(16-19-8-12-23-13-9-19)18-22(28)27-14-5-7-21(17-27)26(2)15-10-20-6-3-4-11-24-20/h3-4,6,8-9,11-13,21H,5,7,10,14-18H2,1-2H3
• InChIKey: JSPIMZBXVYFRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-4-ylmethyl)amino]-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[methyl(pyridin-4-ylmethyl)amino]-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethanone
• Synonyms: N-methyl-1-{[methyl(4-pyridinylmethyl)amino]acetyl}-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1485813
• LogD (pH = 7.4): -0.13260382
• Log P: 1.1248573
• Molar Refractivity: 112.0072 cm^3
• Polarizability: 43.68309 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.69
• LOG S: -0.49
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8