3-[(3R,4S)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 637055
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C19H29N3O4/c1-25-18-13-15(4-6-20-18)19(24)22-7-5-17(16(14-22)3-2-10-23)21-8-11-26-12-9-21/h4,6,13,16-17,23H,2-3,5,7-12,14H2,1H3/t16-,17+/m1/s1
• InChIKey: RVBDDJIFJDTDQV-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(2-methoxyisonicotinoyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8910104
• LogD (pH = 7.4): -0.20458668
• Log P: 0.23044002
• Molar Refractivity: 99.6223 cm^3
• Polarizability: 38.29435 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.09
• LOG S: -3.08
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6