3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase ID: 784030
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: C(=O)(c1c(cco1)C)N(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1occc1C)Cc1ccncc1
• InChI: InChI=1S/C24H34N4O2/c1-19-9-16-30-23(19)24(29)28(17-20-3-10-25-11-4-20)18-21-5-14-27(15-6-21)22-7-12-26(2)13-8-22/h3-4,9-11,16,21-22H,5-8,12-15,17-18H2,1-2H3
• InChIKey: QICDCFWOSLYXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• Synonyms: 3-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3284466
• LogD (pH = 7.4): -0.8940257
• Log P: 1.86592
• Molar Refractivity: 120.5378 cm^3
• Polarizability: 46.02315 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.62
• LOG S: -2.0
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6