N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-(piperidin-1-yl)benzamide

• ChemBase ID: 862012
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCO)NC(=O)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-13-12-23-14-19(16-4-5-16)20(15-23)22-21(26)17-6-8-18(9-7-17)24-10-2-1-3-11-24/h6-9,16,19-20,25H,1-5,10-15H2,(H,22,26)/t19-,20+/m1/s1
• InChIKey: AXDWDFURGYFGDK-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-(piperidin-1-yl)benzamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-(piperidin-1-yl)benzamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-4-(1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.372079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8692936
• LogD (pH = 7.4): 0.8913968
• Log P: 2.029902
• Molar Refractivity: 105.2455 cm^3
• Polarizability: 40.03889 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -3.93
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6