3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid

• ChemBase ID: 765355
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: N1(c2ncc(CN3CCCC3)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C22H34N4O3/c27-22(28)6-4-19-17-26(10-7-20(19)25-11-13-29-14-12-25)21-5-3-18(15-23-21)16-24-8-1-2-9-24/h3,5,15,19-20H,1-2,4,6-14,16-17H2,(H,27,28)/t19-,20+/m1/s1
• InChIKey: KTANOHBPMPHGPS-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1318545
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.210866
• LogD (pH = 7.4): -1.5093939
• Log P: -1.2575119
• Molar Refractivity: 114.5363 cm^3
• Polarizability: 43.94784 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.49
• LOG S: -4.62
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 7