dimethyl[(5-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidine-1-carbonyl}furan-2-yl)methyl]amine

• ChemBase ID: 466498
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)c1ccc(o1)CN(C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-16(2)13-23-10-7-17(8-11-23)18-9-12-24(14-18)21(25)20-6-5-19(26-20)15-22(3)4/h5-6,16-18H,7-15H2,1-4H3
• InChIKey: DDIZMXFERLBWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(5-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidine-1-carbonyl}furan-2-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(5-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidine-1-carbonyl}furan-2-yl)methyl]amine
• Synonyms: 1-(5-{[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]carbonyl}-2-furyl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.3349595
• LogD (pH = 7.4): -0.81211424
• Log P: 2.1826477
• Molar Refractivity: 107.1722 cm^3
• Polarizability: 41.08808 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -2.56
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4