2,2-dimethyl-3-[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]propan-1-ol

• ChemBase ID: 852366
• Molecular Formular: C18H32N2O2
• Molecular Mass: 308.45888
• Monoisotopic Mass: 308.24637827
• SMILES: c1(oc(cc1)C)CN1CCC(CN(CC(CO)(C)C)C)CC1
• Canonical SMILES: OCC(CN(CC1CCN(CC1)Cc1ccc(o1)C)C)(C)C
• InChI: InChI=1S/C18H32N2O2/c1-15-5-6-17(22-15)12-20-9-7-16(8-10-20)11-19(4)13-18(2,3)14-21/h5-6,16,21H,7-14H2,1-4H3
• InChIKey: PSPCHZDWWHKDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]propan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-3-[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]propan-1-ol
• Synonyms: 2,2-dimethyl-3-[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.480731
• LogD (pH = 7.4): -1.940713
• Log P: 2.0033903
• Molar Refractivity: 92.3274 cm^3
• Polarizability: 35.841007 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -1.43
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7