4-{[(3R,5R)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 620942
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)CN1CCCC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CN(Cc2ccncc2)C[C@H](C1)CN1CCCC1
• InChI: InChI=1S/C21H32N4O/c26-21(25-11-3-4-12-25)20-13-19(15-23-9-1-2-10-23)16-24(17-20)14-18-5-7-22-8-6-18/h5-8,19-20H,1-4,9-17H2/t19-,20-/m1/s1
• InChIKey: QJVMGQVOSDXFAE-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3R,5R)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[(3R,5R)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine
• Synonyms: 4-{[(3R,5R)-3-(1-pyrrolidinylcarbonyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.213612
• LogD (pH = 7.4): -1.6117535
• Log P: 1.0565902
• Molar Refractivity: 105.3976 cm^3
• Polarizability: 40.9704 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -0.35
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5