N-(3,4-dimethoxyphenyl)-1-(1-methylcyclohexanecarbonyl)piperidin-3-amine

• ChemBase ID: 460238
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)C2(C)CCCCC2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-21(11-5-4-6-12-21)20(24)23-13-7-8-17(15-23)22-16-9-10-18(25-2)19(14-16)26-3/h9-10,14,17,22H,4-8,11-13,15H2,1-3H3
• InChIKey: DPWOWTPEGBILLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-1-(1-methylcyclohexanecarbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-1-(1-methylcyclohexanecarbonyl)piperidin-3-amine
• Synonyms: N-(3,4-dimethoxyphenyl)-1-[(1-methylcyclohexyl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3581798
• LogD (pH = 7.4): 3.5089936
• Log P: 3.5113013
• Molar Refractivity: 104.3829 cm^3
• Polarizability: 40.195282 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -4.0
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3