3-chloro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 854729
• Molecular Formular: C25H33ClN4O
• Molecular Mass: 441.00872
• Monoisotopic Mass: 440.23428938
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1cccc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C25H33ClN4O/c1-28-13-9-24(10-14-28)29-15-7-21(8-16-29)19-30(18-20-5-11-27-12-6-20)25(31)22-3-2-4-23(26)17-22/h2-6,11-12,17,21,24H,7-10,13-16,18-19H2,1H3
• InChIKey: VUQJOVQHGTXLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2980702
• LogD (pH = 7.4): 0.13635096
• Log P: 2.8962965
• Molar Refractivity: 127.9105 cm^3
• Polarizability: 49.25253 Å^3
• Polar Surface Area: 39.68 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: 2.73
• LOG S: -3.11
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6