2-(1-propylpiperidin-4-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]ethan-1-one

• ChemBase ID: 470819
• Molecular Formular: C20H34N2O
• Molecular Mass: 318.49676
• Monoisotopic Mass: 318.26711372
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C20H34N2O/c1-2-5-21-6-3-15(4-7-21)13-20(23)22-14-18-9-16-8-17(10-18)12-19(22)11-16/h15-19H,2-14H2,1H3/t16-,17+,18+,19-
• InChIKey: XFPUEHCBCILJIC-SEXKYXSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-propylpiperidin-4-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(1-propylpiperidin-4-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]ethanone
• Synonyms: (1R*,3s,6r,8S*)-4-[(1-propylpiperidin-4-yl)acetyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5678908
• LogD (pH = 7.4): 0.8302084
• Log P: 2.7726443
• Molar Refractivity: 94.8825 cm^3
• Polarizability: 37.39079 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -4.0
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4