3-[(3R,4S)-4-(dimethylamino)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl]propanoic acid

• ChemBase ID: 726765
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CN(CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C19H30N4O3/c1-21(2)17-8-10-23(13-16(17)6-7-19(25)26)18(24)14-22(3)12-15-5-4-9-20-11-15/h4-5,9,11,16-17H,6-8,10,12-14H2,1-3H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: VQEAGYLVWPPTQC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1097097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.1108074
• LogD (pH = 7.4): -2.9261034
• Log P: -2.867085
• Molar Refractivity: 100.8789 cm^3
• Polarizability: 39.260323 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.43
• LOG S: -0.91
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 8