4-(4-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase ID: 858270
• Molecular Formular: C29H41N3O2
• Molecular Mass: 463.65474
• Monoisotopic Mass: 463.31987757
• SMILES: C(=O)(c1ccc(N2CCC(CC2)NCCC2(CC(OCC2)(C)C)c2ccccc2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCC1(CCOC(C1)(C)C)c1ccccc1)C
• InChI: InChI=1S/C29H41N3O2/c1-28(2)22-29(17-21-34-28,24-8-6-5-7-9-24)16-18-30-25-14-19-32(20-15-25)26-12-10-23(11-13-26)27(33)31(3)4/h5-13,25,30H,14-22H2,1-4H3
• InChIKey: MGBOLNPRYDWTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(4-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• Synonyms: 4-(4-{[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]amino}-1-piperidinyl)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71116173
• LogD (pH = 7.4): 1.1876792
• Log P: 3.9424448
• Molar Refractivity: 141.1134 cm^3
• Polarizability: 54.058605 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -6.36
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7