3-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 697265
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H31N3O2/c1-26-17-4-2-3-16(11-17)23-21(25)6-5-15-7-9-24(10-8-15)14-20-18-12-22-13-19(18)20/h2-4,11,15,18-20,22H,5-10,12-14H2,1H3,(H,23,25)/t18-,19+,20+
• InChIKey: AUCGQNQUUARJMS-PMOLBWCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-{1-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.786307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.036752
• LogD (pH = 7.4): -3.9439576
• Log P: 1.6545223
• Molar Refractivity: 105.2 cm^3
• Polarizability: 40.692932 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.58
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7