(1R,3s,6r,8S)-4-[3-(piperidin-4-ylmethyl)benzoyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 833674
• Molecular Formular: C23H32N2O
• Molecular Mass: 352.51298
• Monoisotopic Mass: 352.25146365
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C23H32N2O/c26-23(25-15-20-10-18-9-19(11-20)14-22(25)13-18)21-3-1-2-17(12-21)8-16-4-6-24-7-5-16/h1-3,12,16,18-20,22,24H,4-11,13-15H2/t18-,19+,20+,22-
• InChIKey: UBQRDZXYGWMIQX-URLFWXBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-[3-(piperidin-4-ylmethyl)benzoyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-[3-(piperidin-4-ylmethyl)benzoyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-[3-(4-piperidinylmethyl)benzoyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3903279
• LogD (pH = 7.4): 0.8472382
• Log P: 3.6218946
• Molar Refractivity: 106.001 cm^3
• Polarizability: 41.17074 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.54
• LOG S: -4.79
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3