1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 752020
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C1(C(=O)O)(CN(C(=O)CN(Cc2ncccc2)C)CCC1)CC=C(C)C
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-16(2)8-10-20(19(25)26)9-6-12-23(15-20)18(24)14-22(3)13-17-7-4-5-11-21-17/h4-5,7-8,11H,6,9-10,12-15H2,1-3H3,(H,25,26)
• InChIKey: SFHXEDHLTLYBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methyl-2-buten-1-yl)-1-[N-methyl-N-(2-pyridinylmethyl)glycyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.056353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.03711922
• LogD (pH = 7.4): -1.1963398
• Log P: 0.023109356
• Molar Refractivity: 101.5523 cm^3
• Polarizability: 39.3284 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -2.82
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7