N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 864227
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(sc2c(c1)cccc2)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O2S/c24-18-13-23(12-16-11-15-3-1-2-4-19(15)26-16)10-7-17(18)22-20(25)14-5-8-21-9-6-14/h1-6,8-9,11,17-18,24H,7,10,12-13H2,(H,22,25)/t17-,18-/m1/s1
• InChIKey: FODCYWCJLVMKLQ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(1-benzothien-2-ylmethyl)-3-hydroxypiperidin-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8626624
• LogD (pH = 7.4): 0.9087541
• Log P: 1.8993385
• Molar Refractivity: 102.1612 cm^3
• Polarizability: 40.48496 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -3.92
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4