(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(6-chloropyridin-3-yl)-3-hydroxypiperidine-1-carboxamide

• ChemBase ID: 575453
• Molecular Formular: C18H18ClN3O4
• Molecular Mass: 375.80622
• Monoisotopic Mass: 375.09858375
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Nc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)NC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18ClN3O4/c19-17-4-2-12(8-20-17)21-18(24)22-6-5-13(14(23)9-22)11-1-3-15-16(7-11)26-10-25-15/h1-4,7-8,13-14,23H,5-6,9-10H2,(H,21,24)/t13-,14+/m0/s1
• InChIKey: MLVDETXXFXHDRS-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(6-chloropyridin-3-yl)-3-hydroxypiperidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(6-chloropyridin-3-yl)-3-hydroxypiperidine-1-carboxamide
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-N-(6-chloropyridin-3-yl)-3-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.106357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8287826
• LogD (pH = 7.4): 1.8287768
• Log P: 1.828785
• Molar Refractivity: 96.9373 cm^3
• Polarizability: 36.772377 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -3.83
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 2